3-[(3R,4S)-1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-4-(dimethylamino)piperidin-3-yl]propan-1-ol

• ChemBase编号: 719850
• 分子式: C21H29ClN4O
• 平均质量: 388.93416
• 单一同位素质量: 388.20298925
• SMILES: c1(ncc(CN2C[C@H]([C@H](CC2)N(C)C)CCCO)cn1)c1ccc(cc1)Cl
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)Cc1cnc(nc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H29ClN4O/c1-25(2)20-9-10-26(15-18(20)4-3-11-27)14-16-12-23-21(24-13-16)17-5-7-19(22)8-6-17/h5-8,12-13,18,20,27H,3-4,9-11,14-15H2,1-2H3/t18-,20+/m1/s1
• InChIKey: YMQFLLGLKLDZQJ-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-4-(dimethylamino)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-4-(dimethylamino)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-4-(dimethylamino)piperidin-3-yl]propan-1-ol

理论计算性质

Provided by Chembridge

• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.16

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0973136
• LogD (pH = 7.4): -0.124741085
• Log P: 2.8438175
• 摩尔折射率: 122.4791 cm^3
• 极化性: 43.880543 Å^3
• 极化表面积: 52.49 Å^2