2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-{4-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 417757
• 分子式: C32H34FN5O3
• 平均质量: 555.6424632
• 单一同位素质量: 555.26456819
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CC=C(c3ccc(cc3)F)CC2)CC1)CCn1nc(cc1C)C
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C32H34FN5O3/c1-21-20-22(2)38(34-21)19-18-37-31(40)27-4-3-5-28(29(27)32(37)41)35-14-12-25(13-15-35)30(39)36-16-10-24(11-17-36)23-6-8-26(33)9-7-23/h3-10,20,25H,11-19H2,1-2H3
• InChIKey: AEVXTAFLQGKLAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-{4-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-{4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl}isoindole-1,3-dione
• 别名: 2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-(4-{[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]carbonyl}-1-piperidinyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5990274
• LogD (pH = 7.4): 3.602089
• Log P: 3.602128
• 摩尔折射率: 169.0692 cm^3
• 极化性: 57.990772 Å^3
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.75
• LOG S: -7.97
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 6