2-methyl-1-[1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)azetidin-3-yl]piperidine

• ChemBase编号: 700248
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1ccc(n1C)c1ccccc1
• InChI: InChI=1S/C21H27N3O/c1-16-8-6-7-13-24(16)18-14-23(15-18)21(25)20-12-11-19(22(20)2)17-9-4-3-5-10-17/h3-5,9-12,16,18H,6-8,13-15H2,1-2H3
• InChIKey: AYFZTJNWXBBOQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)azetidin-3-yl]piperidine
• IUPAC传统名: 2-methyl-1-[1-(1-methyl-5-phenylpyrrole-2-carbonyl)azetidin-3-yl]piperidine
• 别名: 2-methyl-1-{1-[(1-methyl-5-phenyl-1H-pyrrol-2-yl)carbonyl]azetidin-3-yl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.91231734
• LogD (pH = 7.4): 2.653396
• Log P: 3.235854
• 摩尔折射率: 101.7576 cm^3
• 极化性: 40.256706 Å^3
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.62
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 3