N-methyl-6-oxo-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 541426
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2n[nH]c(c2)CCC)C)C1)CCc1ncccc1
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)C1CCC(=O)N(C1)CCc1ccccn1)C
• InChI: InChI=1S/C21H29N5O2/c1-3-6-18-13-19(24-23-18)15-25(2)21(28)16-8-9-20(27)26(14-16)12-10-17-7-4-5-11-22-17/h4-5,7,11,13,16H,3,6,8-10,12,14-15H2,1-2H3,(H,23,24)
• InChIKey: BWUANTSUPQSYNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-oxo-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-methyl-6-oxo-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: N-methyl-6-oxo-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.400049
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1656494
• LogD (pH = 7.4): 1.2091774
• Log P: 1.2097636
• 摩尔折射率: 108.1425 cm^3
• 极化性: 41.38508 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -3.8
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6