3-[(3R,4S)-1-[(1-methyl-1H-indol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 430932
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: c1(n(c2c(c1)cccc2)C)CN1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)Cc1cc2c(n1C)cccc2
• InChI: InChI=1S/C23H36N4O/c1-24-11-13-27(14-12-24)23-9-10-26(17-20(23)7-5-15-28)18-21-16-19-6-3-4-8-22(19)25(21)2/h3-4,6,8,16,20,23,28H,5,7,9-15,17-18H2,1-2H3/t20-,23+/m1/s1
• InChIKey: UYIOEDUSYLYSGT-OFNKIYASSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(1-methyl-1H-indol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[(1-methylindol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[(1-methyl-1H-indol-2-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): -3.6893528
• LogD (pH = 7.4): -0.6856299
• Log P: 1.9627898
• 摩尔折射率: 117.5097 cm^3
• 极化性: 46.876408 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