2-methyl-1-{1-[4-(pyrrolidin-1-ylmethyl)benzoyl]azetidin-3-yl}piperidine

• ChemBase编号: 496937
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: N1(C(=O)c2ccc(CN3CCCC3)cc2)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C21H31N3O/c1-17-6-2-3-13-24(17)20-15-23(16-20)21(25)19-9-7-18(8-10-19)14-22-11-4-5-12-22/h7-10,17,20H,2-6,11-16H2,1H3
• InChIKey: AVPHLJXAZSNQBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{1-[4-(pyrrolidin-1-ylmethyl)benzoyl]azetidin-3-yl}piperidine
• IUPAC传统名: 2-methyl-1-{1-[4-(pyrrolidin-1-ylmethyl)benzoyl]azetidin-3-yl}piperidine
• 别名: 2-methyl-1-{1-[4-(pyrrolidin-1-ylmethyl)benzoyl]azetidin-3-yl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.7788749
• LogD (pH = 7.4): 0.5172564
• Log P: 2.7922602
• 摩尔折射率: 103.2946 cm^3
• 极化性: 39.814983 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 1.75
• LOG S: -3.19
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4