3-[(3R,4S)-1-[(1-ethyl-1H-indol-6-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 737986
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: n1(c2c(cc1)ccc(c2)CN1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO)CC
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)Cc1ccc2c(c1)n(CC)cc2
• InChI: InChI=1S/C24H38N4O/c1-3-27-11-8-21-7-6-20(17-24(21)27)18-26-10-9-23(22(19-26)5-4-16-29)28-14-12-25(2)13-15-28/h6-8,11,17,22-23,29H,3-5,9-10,12-16,18-19H2,1-2H3/t22-,23+/m1/s1
• InChIKey: SLJLMJQGRSRTSP-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(1-ethyl-1H-indol-6-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[(1-ethylindol-6-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[(1-ethyl-1H-indol-6-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3703935
• LogD (pH = 7.4): -0.44763166
• Log P: 2.3995967
• 摩尔折射率: 122.3808 cm^3
• 极化性: 48.721493 Å^3
• 极化表面积: 34.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.65
• 极化表面积: 34.88 Å^2
• 可自由旋转的化学键: 7