N-{[(3S,4S)-3-hydroxy-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-4-yl]methyl}cyclopropanecarboxamide

• ChemBase编号: 846069
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(Cc2c(cc(cc2)C)OC)C[C@H]([C@H](CNC(=O)C2CC2)CC1)O
• Canonical SMILES: COc1cc(C)ccc1CN1CC[C@H]([C@@H](C1)O)CNC(=O)C1CC1
• InChI: InChI=1S/C19H28N2O3/c1-13-3-4-16(18(9-13)24-2)11-21-8-7-15(17(22)12-21)10-20-19(23)14-5-6-14/h3-4,9,14-15,17,22H,5-8,10-12H2,1-2H3,(H,20,23)/t15-,17+/m0/s1
• InChIKey: FHKOYWAQYSOLRH-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-3-hydroxy-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-4-yl]methyl}cyclopropanecarboxamide
• IUPAC传统名: N-{[(3S,4S)-3-hydroxy-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-4-yl]methyl}cyclopropanecarboxamide
• 别名: N-{[(3S*,4S*)-3-hydroxy-1-(2-methoxy-4-methylbenzyl)piperidin-4-yl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.493269
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.98989457
• LogD (pH = 7.4): 0.7774335
• Log P: 1.5074672
• 摩尔折射率: 94.4106 cm^3
• 极化性: 36.76135 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.39
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6