1-{2-[4-(azetidin-1-ylmethyl)phenoxy]ethyl}-3-methylpiperidine

• ChemBase编号: 633096
• 分子式: C18H28N2O
• 平均质量: 288.42772
• 单一同位素质量: 288.22016353
• SMILES: N1(Cc2ccc(cc2)OCCN2CC(CCC2)C)CCC1
• Canonical SMILES: CC1CCCN(C1)CCOc1ccc(cc1)CN1CCC1
• InChI: InChI=1S/C18H28N2O/c1-16-4-2-9-20(14-16)12-13-21-18-7-5-17(6-8-18)15-19-10-3-11-19/h5-8,16H,2-4,9-15H2,1H3
• InChIKey: VHAODIMRYGFRAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(azetidin-1-ylmethyl)phenoxy]ethyl}-3-methylpiperidine
• IUPAC传统名: 1-{2-[4-(azetidin-1-ylmethyl)phenoxy]ethyl}-3-methylpiperidine
• 别名: 1-{2-[4-(azetidin-1-ylmethyl)phenoxy]ethyl}-3-methylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.9330952
• LogD (pH = 7.4): 0.34641787
• Log P: 2.8793895
• 摩尔折射率: 88.593 cm^3
• 极化性: 34.72531 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -2.89
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6