N-[(3R,4R)-1-[(cyclohexylcarbamoyl)methyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 317309
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C(=O)(N[C@H]1[C@@H](CN(CC(=O)NC2CCCCC2)CC1)O)c1ncccc1
• Canonical SMILES: O=C(NC1CCCCC1)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1
• InChI: InChI=1S/C19H28N4O3/c24-17-12-23(13-18(25)21-14-6-2-1-3-7-14)11-9-15(17)22-19(26)16-8-4-5-10-20-16/h4-5,8,10,14-15,17,24H,1-3,6-7,9,11-13H2,(H,21,25)(H,22,26)/t15-,17-/m1/s1
• InChIKey: FBDNUBLGGKEBLG-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-[(cyclohexylcarbamoyl)methyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-[(cyclohexylcarbamoyl)methyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• 别名: N-{(3R*,4R*)-1-[2-(cyclohexylamino)-2-oxoethyl]-3-hydroxypiperidin-4-yl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.040783
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.9016301
• LogD (pH = 7.4): 0.17989972
• Log P: 0.24623881
• 摩尔折射率: 97.8701 cm^3
• 极化性: 38.12964 Å^3
• 极化表面积: 94.56 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: 3
• Log P: 0.54
• LOG S: -2.29
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 5