[(3R,5R)-5-[(dimethylamino)methyl]-1-(3-methoxybenzoyl)piperidin-3-yl]methanol

• ChemBase编号: 859692
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N1(C(=O)c2cc(OC)ccc2)C[C@H](C[C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1cccc(c1)OC
• InChI: InChI=1S/C17H26N2O3/c1-18(2)9-13-7-14(12-20)11-19(10-13)17(21)15-5-4-6-16(8-15)22-3/h4-6,8,13-14,20H,7,9-12H2,1-3H3/t13-,14-/m1/s1
• InChIKey: FLVVUARGCWPSIP-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-5-[(dimethylamino)methyl]-1-(3-methoxybenzoyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-5-[(dimethylamino)methyl]-1-(3-methoxybenzoyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-5-[(dimethylamino)methyl]-1-(3-methoxybenzoyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.43006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7717292
• LogD (pH = 7.4): -1.4835029
• Log P: 0.6123815
• 摩尔折射率: 87.8648 cm^3
• 极化性: 33.669895 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.04
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5