[(3S,5R)-5-[(dimethylamino)methyl]-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperidin-3-yl]methanol

• ChemBase编号: 762183
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C1(C(=O)N2C[C@H](C[C@@H](C2)CO)CN(C)C)(CC1)c1ccc(cc1)OC
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)C(=O)C1(CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C20H30N2O3/c1-21(2)11-15-10-16(14-23)13-22(12-15)19(24)20(8-9-20)17-4-6-18(25-3)7-5-17/h4-7,15-16,23H,8-14H2,1-3H3/t15-,16+/m1/s1
• InChIKey: VIOHMUNRFLTXJZ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-5-[(dimethylamino)methyl]-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-[(dimethylamino)methyl]-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperidin-3-yl]methanol
• 别名: ((3S*,5R*)-5-[(dimethylamino)methyl]-1-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.430076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1562912
• LogD (pH = 7.4): -0.8680701
• Log P: 1.2278216
• 摩尔折射率: 99.1895 cm^3
• 极化性: 38.678818 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -3.43
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6