N-[(3R,4R)-3-hydroxy-1-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 613256
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: N1(c2cc(C(=O)N3CCCC3)ccn2)C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)c1nccc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H25N5O3/c27-18-14-26(12-7-16(18)24-20(28)17-5-1-2-8-22-17)19-13-15(6-9-23-19)21(29)25-10-3-4-11-25/h1-2,5-6,8-9,13,16,18,27H,3-4,7,10-12,14H2,(H,24,28)/t16-,18-/m1/s1
• InChIKey: SKACIFJQKDCTBP-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperidin-4-yl]pyridine-2-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[4-(pyrrolidin-1-ylcarbonyl)pyridin-2-yl]piperidin-4-yl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.065938
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.47087523
• LogD (pH = 7.4): 0.52323353
• Log P: 0.5239467
• 摩尔折射率: 109.1203 cm^3
• 极化性: 40.71471 Å^3
• 极化表面积: 98.66 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: -1.39
• LOG S: -2.21
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 4