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

• ChemBase编号: 703631
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: c12ccn(c1cccc2CN1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)Cc1cccc2c1ccn2C
• InChI: InChI=1S/C23H36N4O/c1-24-12-14-27(15-13-24)22-9-11-26(18-20(22)6-4-16-28)17-19-5-3-7-23-21(19)8-10-25(23)2/h3,5,7-8,10,20,22,28H,4,6,9,11-18H2,1-2H3/t20-,22+/m1/s1
• InChIKey: YKZOFWCWUWFBRP-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(1-methyl-1H-indol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[(1-methylindol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[(1-methyl-1H-indol-4-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): -3.8344133
• LogD (pH = 7.4): -1.1580695
• Log P: 2.0427885
• 摩尔折射率: 117.6322 cm^3
• 极化性: 46.875874 Å^3
• 极化表面积: 34.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.1
• 极化表面积: 34.88 Å^2
• 可自由旋转的化学键: 6