2-methyl-1-[1-(2-phenylethyl)azetidin-3-yl]piperidine

• ChemBase编号: 552294
• 分子式: C17H26N2
• 平均质量: 258.40174
• 单一同位素质量: 258.20959884
• SMILES: C1(N2C(C)CCCC2)CN(C1)CCc1ccccc1
• Canonical SMILES: CC1CCCCN1C1CN(C1)CCc1ccccc1
• InChI: InChI=1S/C17H26N2/c1-15-7-5-6-11-19(15)17-13-18(14-17)12-10-16-8-3-2-4-9-16/h2-4,8-9,15,17H,5-7,10-14H2,1H3
• InChIKey: MUADVOQSKDXVBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[1-(2-phenylethyl)azetidin-3-yl]piperidine
• IUPAC传统名: 2-methyl-1-[1-(2-phenylethyl)azetidin-3-yl]piperidine
• 别名: 2-methyl-1-[1-(2-phenylethyl)-3-azetidinyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.12253998
• LogD (pH = 7.4): 1.6619136
• Log P: 3.3771317
• 摩尔折射率: 81.6368 cm^3
• 极化性: 32.166935 Å^3
• 极化表面积: 6.48 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: 2
• 质子供体: 0
• Log P: 2.76
• LOG S: -2.43
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4