3-[(3S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-1-(4-hydroxypiperidin-1-yl)propan-1-one

• ChemBase编号: 719165
• 分子式: C32H43FN4O2
• 平均质量: 534.7078232
• 单一同位素质量: 534.33700486
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)CCC(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C32H43FN4O2/c33-29-7-3-4-8-31(29)35-19-17-34(18-20-35)30-13-16-37(27-21-24-5-1-2-6-25(24)22-27)23-26(30)9-10-32(39)36-14-11-28(38)12-15-36/h1-8,26-28,30,38H,9-23H2/t26-,30+/m0/s1
• InChIKey: VAHJQFINIGMFKQ-FREGXXQWSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-1-(4-hydroxypiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-[(3S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-1-(4-hydroxypiperidin-1-yl)propan-1-one
• 别名: 1-(3-{(3S*,4R*)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}propanoyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.17759
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1952657
• LogD (pH = 7.4): 0.88755524
• Log P: 3.2173955
• 摩尔折射率: 155.1753 cm^3
• 极化性: 59.355873 Å^3
• 极化表面积: 50.26 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: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -4.78
• 极化表面积: 50.26 Å^2
• 可自由旋转的化学键: 6