N-{2-[4-(5-methylpyridin-2-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-oxoethyl}acetamide

• ChemBase编号: 452839
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C1(c2ncc(cc2)C)(CN2CCCC2)CCN(C(=O)CNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCC(=O)N1CCC(CC1)(CN1CCCC1)c1ccc(cn1)C
• InChI: InChI=1S/C20H30N4O2/c1-16-5-6-18(22-13-16)20(15-23-9-3-4-10-23)7-11-24(12-8-20)19(26)14-21-17(2)25/h5-6,13H,3-4,7-12,14-15H2,1-2H3,(H,21,25)
• InChIKey: HWORLQSEMPJRDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(5-methylpyridin-2-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-oxoethyl}acetamide
• IUPAC传统名: N-{2-[4-(5-methylpyridin-2-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-oxoethyl}acetamide
• 别名: N-{2-[4-(5-methylpyridin-2-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-oxoethyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.931531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8910112
• LogD (pH = 7.4): -1.3985546
• Log P: 0.398389
• 摩尔折射率: 101.8783 cm^3
• 极化性: 39.462135 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.68
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5