1-(2-propylpyridine-4-carbonyl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 675370
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)c2cc(ncc2)CCC)C(C(=O)NCc2ncccc2)CNCC1
• Canonical SMILES: CCCc1nccc(c1)C(=O)N1CCNCC1C(=O)NCc1ccccn1
• InChI: InChI=1S/C20H25N5O2/c1-2-5-16-12-15(7-9-23-16)20(27)25-11-10-21-14-18(25)19(26)24-13-17-6-3-4-8-22-17/h3-4,6-9,12,18,21H,2,5,10-11,13-14H2,1H3,(H,24,26)
• InChIKey: XIMJPKYNLRVHRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-propylpyridine-4-carbonyl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 1-(2-propylpyridine-4-carbonyl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• 别名: 1-(2-propylisonicotinoyl)-N-(2-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.142582
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1095333
• LogD (pH = 7.4): 0.3223607
• Log P: 0.48905778
• 摩尔折射率: 101.83 cm^3
• 极化性: 39.464947 Å^3
• 极化表面积: 87.22 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: 2
• Log P: -0.58
• LOG S: -1.39
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6