N,N-diethyl-1-(1-{2-[2-(4-fluorophenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-4-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 365202
• 分子式: C32H39FN4O4
• 平均质量: 562.6748632
• 单一同位素质量: 562.29553397
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CC(C(=O)N(CC)CC)CCC2)CC1)CCc1ccc(F)cc1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CCc1ccc(cc1)F)CC
• InChI: InChI=1S/C32H39FN4O4/c1-3-34(4-2)30(39)24-7-6-17-36(21-24)29(38)23-15-18-35(19-16-23)27-9-5-8-26-28(27)32(41)37(31(26)40)20-14-22-10-12-25(33)13-11-22/h5,8-13,23-24H,3-4,6-7,14-21H2,1-2H3
• InChIKey: DXQSLKRVSLVJSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-(1-{2-[2-(4-fluorophenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-4-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-(1-{2-[2-(4-fluorophenyl)ethyl]-1,3-dioxoisoindol-4-yl}piperidine-4-carbonyl)piperidine-3-carboxamide
• 别名: N,N-diethyl-1-[(1-{2-[2-(4-fluorophenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-4-piperidinyl)carbonyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4774194
• LogD (pH = 7.4): 3.4775414
• Log P: 3.4775429
• 摩尔折射率: 157.5623 cm^3
• 极化性: 58.66355 Å^3
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.57
• LOG S: -6.03
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 6