N-(8-methylquinolin-5-yl)-4-(1H-pyrazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 333501
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: C(=O)(N1CCC(c2n[nH]cc2)CC1)Nc1c2c(nccc2)c(cc1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]cc1)Nc1ccc(c2c1cccn2)C
• InChI: InChI=1S/C19H21N5O/c1-13-4-5-17(15-3-2-9-20-18(13)15)22-19(25)24-11-7-14(8-12-24)16-6-10-21-23-16/h2-6,9-10,14H,7-8,11-12H2,1H3,(H,21,23)(H,22,25)
• InChIKey: IGKVTIYAWOIYGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(8-methylquinolin-5-yl)-4-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(8-methylquinolin-5-yl)-4-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• 别名: N-(8-methylquinolin-5-yl)-4-(1H-pyrazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.842365
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.679357
• LogD (pH = 7.4): 2.7008126
• Log P: 2.701095
• 摩尔折射率: 98.4287 cm^3
• 极化性: 37.76521 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.05
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 2