3-[(3R,4S)-1-(1H-indol-5-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 352638
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2cc3c([nH]cc3)cc2)CCCO)CCN(CC1)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C22H34N4O/c1-24-10-12-26(13-11-24)22-7-9-25(17-20(22)3-2-14-27)16-18-4-5-21-19(15-18)6-8-23-21/h4-6,8,15,20,22-23,27H,2-3,7,9-14,16-17H2,1H3/t20-,22+/m1/s1
• InChIKey: CUXONFGLCYVUTF-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(1H-indol-5-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(1H-indol-5-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(1H-indol-5-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.256311
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9707103
• LogD (pH = 7.4): -1.0811663
• Log P: 1.8191125
• 摩尔折射率: 112.7355 cm^3
• 极化性: 45.112564 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.89
• LOG S: -1.65
• 极化表面积: 45.74 Å^2
• 可自由旋转的化学键: 6