1-[1-(3,5-dimethyl-1-benzofuran-2-carbonyl)azetidin-3-yl]-2-methylpiperidine

• ChemBase编号: 501871
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: c1(C(=O)N2CC(N3C(C)CCCC3)C2)c(c2c(o1)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C20H26N2O2/c1-13-7-8-18-17(10-13)15(3)19(24-18)20(23)21-11-16(12-21)22-9-5-4-6-14(22)2/h7-8,10,14,16H,4-6,9,11-12H2,1-3H3
• InChIKey: NIXRCKBFBOBEAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3,5-dimethyl-1-benzofuran-2-carbonyl)azetidin-3-yl]-2-methylpiperidine
• IUPAC传统名: 1-[1-(3,5-dimethyl-1-benzofuran-2-carbonyl)azetidin-3-yl]-2-methylpiperidine
• 别名: 1-{1-[(3,5-dimethyl-1-benzofuran-2-yl)carbonyl]-3-azetidinyl}-2-methylpiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5421467
• LogD (pH = 7.4): 3.1867263
• Log P: 3.5510333
• 摩尔折射率: 96.0119 cm^3
• 极化性: 37.726814 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.96
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 2