N-{2-[2-(methylcarbamoyl)ethyl]phenyl}-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide

• ChemBase编号: 593145
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)Nc2c(CCC(=O)NC)cccc2)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CNC(=O)CCc1ccccc1NC(=O)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C20H30N4O2/c1-15-7-5-6-12-24(15)17-13-23(14-17)20(26)22-18-9-4-3-8-16(18)10-11-19(25)21-2/h3-4,8-9,15,17H,5-7,10-14H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: JZUPGRDJBBTYHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(methylcarbamoyl)ethyl]phenyl}-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide
• IUPAC传统名: N-{2-[2-(methylcarbamoyl)ethyl]phenyl}-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide
• 别名: N-{2-[3-(methylamino)-3-oxopropyl]phenyl}-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.117195
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.48058942
• LogD (pH = 7.4): 1.2847954
• Log P: 1.997641
• 摩尔折射率: 104.2997 cm^3
• 极化性: 39.717293 Å^3
• 极化表面积: 64.68 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: 3
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.74
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5