3-[(3R,4S)-4-(dimethylamino)-1-[3-(dimethylamino)benzoyl]piperidin-3-yl]propan-1-ol

• ChemBase编号: 483815
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C19H31N3O2/c1-20(2)17-9-5-7-15(13-17)19(24)22-11-10-18(21(3)4)16(14-22)8-6-12-23/h5,7,9,13,16,18,23H,6,8,10-12,14H2,1-4H3/t16-,18+/m1/s1
• InChIKey: OKQQKMNLSNMEMQ-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1229334
• LogD (pH = 7.4): -1.1535842
• Log P: 1.3378705
• 摩尔折射率: 100.3566 cm^3
• 极化性: 37.813988 Å^3
• 极化表面积: 47.02 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: 3
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.08
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6