1-[(6-methylpyridin-2-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 369013
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1(nccc1)c1cc(NC(=O)C2CN(Cc3nc(ccc3)C)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cccc(n1)C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C22H25N5O/c1-17-6-2-9-20(24-17)16-26-12-4-7-18(15-26)22(28)25-19-8-3-10-21(14-19)27-13-5-11-23-27/h2-3,5-6,8-11,13-14,18H,4,7,12,15-16H2,1H3,(H,25,28)
• InChIKey: QMIVORYJRPHTRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-methylpyridin-2-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(6-methylpyridin-2-yl)methyl]-N-[3-(pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(6-methyl-2-pyridinyl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.757218
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3779714
• LogD (pH = 7.4): 2.1093805
• Log P: 2.6589508
• 摩尔折射率: 111.38 cm^3
• 极化性: 42.75974 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 3.24
• LOG S: -4.8
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5