N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 623454
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCNc1c(cncc1)C)Cc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccn1)NCCNc1ccncc1C
• InChI: InChI=1S/C20H25N5O2/c1-15-12-21-9-7-18(15)23-10-11-24-20(27)16-5-6-19(26)25(13-16)14-17-4-2-3-8-22-17/h2-4,7-9,12,16H,5-6,10-11,13-14H2,1H3,(H,21,23)(H,24,27)
• InChIKey: QCCGZZCESCNBOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-{2-[(3-methyl-4-pyridinyl)amino]ethyl}-6-oxo-1-(2-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.302587
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9597281
• LogD (pH = 7.4): -0.8898917
• Log P: 0.0425414
• 摩尔折射率: 103.661 cm^3
• 极化性: 39.294495 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.1
• LOG S: -1.97
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7