N-({1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase编号: 437014
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(CNC(=O)c2cnccc2)CCC1
• Canonical SMILES: Cn1nc(c(c1)CN1CCCC(C1)CNC(=O)c1cccnc1)c1ccccc1
• InChI: InChI=1S/C23H27N5O/c1-27-16-21(22(26-27)19-8-3-2-4-9-19)17-28-12-6-7-18(15-28)13-25-23(29)20-10-5-11-24-14-20/h2-5,8-11,14,16,18H,6-7,12-13,15,17H2,1H3,(H,25,29)
• InChIKey: DQUSJGPPQMADIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: N-({1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• 别名: N-({1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.843139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5536002
• LogD (pH = 7.4): 1.1229469
• Log P: 2.5442622
• 摩尔折射率: 126.3267 cm^3
• 极化性: 45.082424 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.64
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6