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

• ChemBase编号: 753194
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(C(=O)c2ccc(cc2)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(cc1)C)C
• InChI: InChI=1S/C19H30N2O3/c1-15-4-6-18(7-5-15)19(23)21-12-16(10-17(13-21)14-22)11-20(2)8-9-24-3/h4-7,16-17,22H,8-14H2,1-3H3/t16-,17+/m1/s1
• InChIKey: YRAXOJYTHOBAHW-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(4-methylbenzoyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(4-methylbenzoyl)piperidin-3-yl]methanol
• 别名: [(3S*,5R*)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(4-methylbenzoyl)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): -2.0538526
• LogD (pH = 7.4): -0.56640846
• Log P: 1.2364987
• 摩尔折射率: 97.4863 cm^3
• 极化性: 37.29019 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: -0.58
• LOG S: -2.44
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7