1-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 488826
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1(nccc1CCC(=O)N1CCC(C(=O)NCc2ncccc2)CC1)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)CCc1ccnn1C)NCc1ccccn1
• InChI: InChI=1S/C19H25N5O2/c1-23-17(7-11-22-23)5-6-18(25)24-12-8-15(9-13-24)19(26)21-14-16-4-2-3-10-20-16/h2-4,7,10-11,15H,5-6,8-9,12-14H2,1H3,(H,21,26)
• InChIKey: LAOIGDCRWXAXJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[3-(2-methylpyrazol-3-yl)propanoyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.065431
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0520591
• LogD (pH = 7.4): -0.034190256
• Log P: -0.033957314
• 摩尔折射率: 109.5514 cm^3
• 极化性: 37.707726 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: -0.58
• LOG S: -1.31
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6