3-[(3R,4S)-1-[(2,3-dimethyl-1H-indol-7-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 660817
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)Cc1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C24H38N4O/c1-18-19(2)25-24-21(6-4-8-22(18)24)17-27-10-9-23(20(16-27)7-5-15-29)28-13-11-26(3)12-14-28/h4,6,8,20,23,25,29H,5,7,9-17H2,1-3H3/t20-,23+/m1/s1
• InChIKey: GYEXNEWWZYIACY-OFNKIYASSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(2,3-dimethyl-1H-indol-7-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[(2,3-dimethyl-1H-indol-7-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[(2,3-dimethyl-1H-indol-7-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

理论计算性质

Provided by Chembridge

• Log P: 1.81
• LOG S: -2.64
• 极化表面积: 45.74 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 122.9264 cm^3
• 极化性: 48.64319 Å^3
• 极化表面积: 45.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.662397
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.334166
• LogD (pH = 7.4): -0.61643153
• Log P: 2.5320952