[1-(2-methoxyphenyl)ethyl](methyl)(piperidin-4-ylmethyl)amine

• ChemBase编号: 652810
• 分子式: C16H26N2O
• 平均质量: 262.39044
• 单一同位素质量: 262.20451346
• SMILES: c1(C(N(CC2CCNCC2)C)C)c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(N(CC1CCNCC1)C)C
• InChI: InChI=1S/C16H26N2O/c1-13(15-6-4-5-7-16(15)19-3)18(2)12-14-8-10-17-11-9-14/h4-7,13-14,17H,8-12H2,1-3H3
• InChIKey: YOLXLZWGETWTKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-methoxyphenyl)ethyl](methyl)(piperidin-4-ylmethyl)amine
• IUPAC传统名: [1-(2-methoxyphenyl)ethyl](methyl)(piperidin-4-ylmethyl)amine
• 别名: 1-(2-methoxyphenyl)-N-methyl-N-(piperidin-4-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.2858624
• LogD (pH = 7.4): -2.4126706
• Log P: 2.2779052
• 摩尔折射率: 80.4571 cm^3
• 极化性: 31.771677 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -2.43
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 5