N-[(3R,4R)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide

• ChemBase编号: 629440
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1[nH]c(c(c1CCC(=O)N1C[C@H]([C@H](NC(=O)c2cnccc2)CC1)O)C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cccnc1)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C19H25N5O3/c1-12-13(2)22-23-15(12)5-6-18(26)24-9-7-16(17(25)11-24)21-19(27)14-4-3-8-20-10-14/h3-4,8,10,16-17,25H,5-7,9,11H2,1-2H3,(H,21,27)(H,22,23)/t16-,17-/m1/s1
• InChIKey: DVMNEZSFWLXEMZ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• 别名: N-{(3R*,4R*)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-3-hydroxypiperidin-4-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.725389
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.4420281
• LogD (pH = 7.4): -0.43678087
• Log P: -0.4367133
• 摩尔折射率: 101.473 cm^3
• 极化性: 38.073463 Å^3
• 极化表面积: 111.21 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: 0.15
• LOG S: -3.35
• 极化表面积: 111.21 Å^2
• 可自由旋转的化学键: 5