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

• ChemBase编号: 679966
• 分子式: C19H28ClFN2O3
• 平均质量: 386.8886232
• 单一同位素质量: 386.17724867
• SMILES: N1(C(=O)c2c(c(ccc2F)C)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)c1c(F)ccc(c1Cl)C)C
• InChI: InChI=1S/C19H28ClFN2O3/c1-13-4-5-16(21)17(18(13)20)19(25)23-10-14(8-15(11-23)12-24)9-22(2)6-7-26-3/h4-5,14-15,24H,6-12H2,1-3H3/t14-,15+/m1/s1
• InChIKey: QYSSUPMUCGTAQH-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• 别名: ((3S*,5R*)-1-(2-chloro-6-fluoro-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): -1.3071057
• LogD (pH = 7.4): 0.18033816
• Log P: 1.9832453
• 摩尔折射率: 102.5075 cm^3
• 极化性: 38.907677 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: -0.28
• LOG S: -3.54
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7