[(3S,5R)-1-(2-methoxy-6-methylbenzoyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol

• ChemBase编号: 472071
• 分子式: C20H32N2O4
• 平均质量: 364.47908
• 单一同位素质量: 364.23620751
• SMILES: N1(C(=O)c2c(OC)cccc2C)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)c1c(C)cccc1OC)C
• InChI: InChI=1S/C20H32N2O4/c1-15-6-5-7-18(26-4)19(15)20(24)22-12-16(10-17(13-22)14-23)11-21(2)8-9-25-3/h5-7,16-17,23H,8-14H2,1-4H3/t16-,17+/m1/s1
• InChIKey: MXPGTJMUZJGDGF-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-(2-methoxy-6-methylbenzoyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-(2-methoxy-6-methylbenzoyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• 别名: [(3S*,5R*)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(2-methoxy-6-methylbenzoyl)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): -2.2115238
• LogD (pH = 7.4): -0.7240797
• Log P: 1.0788274
• 摩尔折射率: 103.9495 cm^3
• 极化性: 39.81784 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: -0.3
• LOG S: -2.73
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8