3-[(3R,4S)-1-[(3,5-dichloropyridin-4-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 551105
• 分子式: C19H30Cl2N4O
• 平均质量: 401.3737
• 单一同位素质量: 400.17966696
• SMILES: c1(CN2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCCO)c(Cl)cncc1Cl
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C19H30Cl2N4O/c1-23-6-8-25(9-7-23)19-4-5-24(13-15(19)3-2-10-26)14-16-17(20)11-22-12-18(16)21/h11-12,15,19,26H,2-10,13-14H2,1H3/t15-,19+/m1/s1
• InChIKey: WJBFBEFPHOHEAP-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(3,5-dichloropyridin-4-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[(3,5-dichloropyridin-4-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[(3,5-dichloropyridin-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5908725
• LogD (pH = 7.4): 0.013002192
• Log P: 1.7107675
• 摩尔折射率: 109.1017 cm^3
• 极化性: 42.73417 Å^3
• 极化表面积: 42.84 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: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.12
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 6