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

• ChemBase编号: 746953
• 分子式: C21H34N2O4
• 平均质量: 378.50566
• 单一同位素质量: 378.25185758
• SMILES: N1(C(=O)c2cc(c(c(c2)C)OC)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)c1cc(C)c(c(c1)C)OC)C
• InChI: InChI=1S/C21H34N2O4/c1-15-8-19(9-16(2)20(15)27-5)21(25)23-12-17(10-18(13-23)14-24)11-22(3)6-7-26-4/h8-9,17-18,24H,6-7,10-14H2,1-5H3/t17-,18+/m1/s1
• InChIKey: PAWAGZWXGMIMJB-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-(4-methoxy-3,5-dimethylbenzoyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-(4-methoxy-3,5-dimethylbenzoyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• 别名: ((3S*,5R*)-1-(4-methoxy-3,5-dimethylbenzoyl)-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): -1.6981026
• LogD (pH = 7.4): -0.21065833
• Log P: 1.5922488
• 摩尔折射率: 108.9907 cm^3
• 极化性: 41.578964 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: 0.41
• LOG S: -3.3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8