N-{[(3S,4S)-3-hydroxy-1-(2-methoxypyridine-4-carbonyl)piperidin-4-yl]methyl}cyclopentanecarboxamide

• ChemBase编号: 414913
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(=O)c2cc(ncc2)OC)C[C@H]([C@H](CNC(=O)C2CCCC2)CC1)O
• Canonical SMILES: COc1nccc(c1)C(=O)N1CC[C@H]([C@@H](C1)O)CNC(=O)C1CCCC1
• InChI: InChI=1S/C19H27N3O4/c1-26-17-10-14(6-8-20-17)19(25)22-9-7-15(16(23)12-22)11-21-18(24)13-4-2-3-5-13/h6,8,10,13,15-16,23H,2-5,7,9,11-12H2,1H3,(H,21,24)/t15-,16+/m0/s1
• InChIKey: IITMTYZUUOVWKZ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-3-hydroxy-1-(2-methoxypyridine-4-carbonyl)piperidin-4-yl]methyl}cyclopentanecarboxamide
• IUPAC传统名: N-{[(3S,4S)-3-hydroxy-1-(2-methoxypyridine-4-carbonyl)piperidin-4-yl]methyl}cyclopentanecarboxamide
• 别名: N-{[(3S*,4S*)-3-hydroxy-1-(2-methoxyisonicotinoyl)piperidin-4-yl]methyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.421639
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6165384
• LogD (pH = 7.4): 0.61656356
• Log P: 0.6165639
• 摩尔折射率: 97.0571 cm^3
• 极化性: 37.303093 Å^3
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.14
• LOG S: -3.27
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 5