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

• ChemBase编号: 699229
• 分子式: C19H29ClN2O4
• 平均质量: 384.89756
• 单一同位素质量: 384.1815851
• SMILES: N1(C(=O)c2cc(cc(c2)OC)Cl)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)c1cc(Cl)cc(c1)OC)C
• InChI: InChI=1S/C19H29ClN2O4/c1-21(4-5-25-2)10-14-6-15(13-23)12-22(11-14)19(24)16-7-17(20)9-18(8-16)26-3/h7-9,14-15,23H,4-6,10-13H2,1-3H3/t14-,15+/m1/s1
• InChIKey: ZMHMRYYZDHNRLM-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-(3-chloro-5-methoxybenzoyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-(3-chloro-5-methoxybenzoyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• 别名: ((3S*,5R*)-1-(3-chloro-5-methoxybenzoyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1209004
• LogD (pH = 7.4): -0.6334564
• Log P: 1.1694506
• 摩尔折射率: 103.7131 cm^3
• 极化性: 39.952347 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.96
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8