[(3R,5R)-1-(3-chloro-4-ethoxybenzoyl)-5-[(dimethylamino)methyl]piperidin-3-yl]methanol

• ChemBase编号: 851941
• 分子式: C18H27ClN2O3
• 平均质量: 354.87158
• 单一同位素质量: 354.17102041
• SMILES: N1(C(=O)c2cc(c(cc2)OCC)Cl)C[C@H](C[C@H](C1)CO)CN(C)C
• Canonical SMILES: CCOc1ccc(cc1Cl)C(=O)N1C[C@H](CO)C[C@@H](C1)CN(C)C
• InChI: InChI=1S/C18H27ClN2O3/c1-4-24-17-6-5-15(8-16(17)19)18(23)21-10-13(9-20(2)3)7-14(11-21)12-22/h5-6,8,13-14,22H,4,7,9-12H2,1-3H3/t13-,14-/m1/s1
• InChIKey: CFFGJMMSPNKCNN-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-(3-chloro-4-ethoxybenzoyl)-5-[(dimethylamino)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-(3-chloro-4-ethoxybenzoyl)-5-[(dimethylamino)methyl]piperidin-3-yl]methanol
• 别名: {(3R*,5R*)-1-(3-chloro-4-ethoxybenzoyl)-5-[(dimethylamino)methyl]-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): -1.8108767
• LogD (pH = 7.4): -0.52265024
• Log P: 1.5732342
• 摩尔折射率: 97.4182 cm^3
• 极化性: 37.415848 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: 1.59
• LOG S: -3.15
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6