N-[(3R,4R)-1-(cyclopentylmethyl)-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide

• ChemBase编号: 611346
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: C(=O)(N[C@H]1[C@@H](CN(CC1)CC1CCCC1)O)c1cnccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cccnc1)CC1CCCC1
• InChI: InChI=1S/C17H25N3O2/c21-16-12-20(11-13-4-1-2-5-13)9-7-15(16)19-17(22)14-6-3-8-18-10-14/h3,6,8,10,13,15-16,21H,1-2,4-5,7,9,11-12H2,(H,19,22)/t15-,16-/m1/s1
• InChIKey: ISUSXEOLCHCYNF-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-(cyclopentylmethyl)-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-(cyclopentylmethyl)-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• 别名: N-[(3R*,4R*)-1-(cyclopentylmethyl)-3-hydroxypiperidin-4-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.736083
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4671433
• LogD (pH = 7.4): -0.9882559
• Log P: 0.8361158
• 摩尔折射率: 85.5684 cm^3
• 极化性: 33.21111 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.41
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4