N-[4-(2-methoxyphenyl)phenyl]-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide

• ChemBase编号: 723426
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(=O)Nc2ccc(c3c(OC)cccc3)cc2)CC(N2C(C)CCCC2)C1
• Canonical SMILES: COc1ccccc1c1ccc(cc1)NC(=O)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C23H29N3O2/c1-17-7-5-6-14-26(17)20-15-25(16-20)23(27)24-19-12-10-18(11-13-19)21-8-3-4-9-22(21)28-2/h3-4,8-13,17,20H,5-7,14-16H2,1-2H3,(H,24,27)
• InChIKey: WCAILFKOZCKYNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-methoxyphenyl)phenyl]-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide
• IUPAC传统名: N-[4-(2-methoxyphenyl)phenyl]-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide
• 别名: N-(2'-methoxybiphenyl-4-yl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.256806
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5102233
• LogD (pH = 7.4): 3.275575
• Log P: 3.9881446
• 摩尔折射率: 113.2716 cm^3
• 极化性: 44.640083 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.95
• LOG S: -5.34
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4