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

• ChemBase编号: 538870
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: n1(nc(cc1C)C)c1cc(CN2CC(CNC(=O)c3cnccc3)CCC2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)CN1CCCC(C1)CNC(=O)c1cccnc1
• InChI: InChI=1S/C24H29N5O/c1-18-12-19(2)29(27-18)23-9-3-6-20(13-23)16-28-11-5-7-21(17-28)14-26-24(30)22-8-4-10-25-15-22/h3-4,6,8-10,12-13,15,21H,5,7,11,14,16-17H2,1-2H3,(H,26,30)
• InChIKey: FXSJAHHAYWKJFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: N-[(1-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}piperidin-3-yl)methyl]pyridine-3-carboxamide
• 别名: N-({1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-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): -0.6099354
• LogD (pH = 7.4): 1.0610094
• Log P: 2.5000765
• 摩尔折射率: 120.762 cm^3
• 极化性: 46.15564 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: 3.17
• LOG S: -5.43
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6