N-[(3R,4R)-3-hydroxy-1-(quinolin-4-ylmethyl)piperidin-4-yl]pyridine-3-carboxamide

• ChemBase编号: 588213
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2c3c(ncc2)cccc3)CC1)O)c1cnccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cccnc1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C21H22N4O2/c26-20-14-25(13-16-7-10-23-18-6-2-1-5-17(16)18)11-8-19(20)24-21(27)15-4-3-9-22-12-15/h1-7,9-10,12,19-20,26H,8,11,13-14H2,(H,24,27)/t19-,20-/m1/s1
• InChIKey: NRLIDTFWTJNOPM-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.73584
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6932887
• LogD (pH = 7.4): 0.08284101
• Log P: 1.0485289
• 摩尔折射率: 102.9583 cm^3
• 极化性: 40.9422 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.26
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4