2-methyl-1-(1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}azetidin-3-yl)piperidine

• ChemBase编号: 583033
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: C1(N2C(C)CCCC2)CN(C1)Cc1ccc(n2nccc2)cc1
• Canonical SMILES: CC1CCCCN1C1CN(C1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C19H26N4/c1-16-5-2-3-11-22(16)19-14-21(15-19)13-17-6-8-18(9-7-17)23-12-4-10-20-23/h4,6-10,12,16,19H,2-3,5,11,13-15H2,1H3
• InChIKey: RGPMZOSERRJCSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-(1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}azetidin-3-yl)piperidine
• IUPAC传统名: 2-methyl-1-(1-{[4-(pyrazol-1-yl)phenyl]methyl}azetidin-3-yl)piperidine
• 别名: 2-methyl-1-{1-[4-(1H-pyrazol-1-yl)benzyl]-3-azetidinyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.031360816
• LogD (pH = 7.4): 1.5590534
• Log P: 3.174289
• 摩尔折射率: 95.2435 cm^3
• 极化性: 37.46278 Å^3
• 极化表面积: 24.3 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: 2.24
• LOG S: -2.37
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4