N-({1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-5-methylpyridine-3-carboxamide

• ChemBase编号: 416185
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(c([nH]nc1C)C)CN1CC(CNC(=O)c2cc(cnc2)C)CCC1
• Canonical SMILES: Cc1cncc(c1)C(=O)NCC1CCCN(C1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H27N5O/c1-13-7-17(10-20-8-13)19(25)21-9-16-5-4-6-24(11-16)12-18-14(2)22-23-15(18)3/h7-8,10,16H,4-6,9,11-12H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: KADGEHPWBQZWAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-5-methylpyridine-3-carboxamide
• IUPAC传统名: N-({1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-5-methylpyridine-3-carboxamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-5-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 13.901661
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6867282
• LogD (pH = 7.4): 0.07196393
• Log P: 1.2318634
• 摩尔折射率: 101.1289 cm^3
• 极化性: 37.6402 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.18
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5