[(3S,5R)-1-(4-chloro-3-methylbenzoyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol

• ChemBase编号: 334652
• 分子式: C19H29ClN2O3
• 平均质量: 368.89816
• 单一同位素质量: 368.18667048
• SMILES: N1(C(=O)c2cc(c(cc2)Cl)C)C[C@H](C[C@@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@H]1C[C@H](CO)CN(C1)C(=O)c1ccc(c(c1)C)Cl)C
• InChI: InChI=1S/C19H29ClN2O3/c1-14-8-17(4-5-18(14)20)19(24)22-11-15(9-16(12-22)13-23)10-21(2)6-7-25-3/h4-5,8,15-16,23H,6-7,9-13H2,1-3H3/t15-,16+/m1/s1
• InChIKey: AHFWPDWDJDEISE-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-(4-chloro-3-methylbenzoyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-(4-chloro-3-methylbenzoyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• 别名: ((3S*,5R*)-1-(4-chloro-3-methylbenzoyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4498079
• LogD (pH = 7.4): 0.03763622
• Log P: 1.8405434
• 摩尔折射率: 102.2911 cm^3
• 极化性: 39.174614 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.24
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7