3-[(3R,4S)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 756839
• 分子式: C21H37N5O
• 平均质量: 375.55138
• 单一同位素质量: 375.29981083
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2cnc(N(C)C)cc2)CCCO)CCN(CC1)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C21H37N5O/c1-23(2)21-7-6-18(15-22-21)16-25-9-8-20(19(17-25)5-4-14-27)26-12-10-24(3)11-13-26/h6-7,15,19-20,27H,4-5,8-14,16-17H2,1-3H3/t19-,20+/m1/s1
• InChIKey: SHXWJGUFIUZUNT-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-{[6-(dimethylamino)pyridin-3-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.2441955
• LogD (pH = 7.4): -1.1219279
• Log P: 1.2051796
• 摩尔折射率: 114.2342 cm^3
• 极化性: 43.780212 Å^3
• 极化表面积: 46.08 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: 5
• 质子供体: 1
• Log P: 0.16
• LOG S: -1.07
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 7