({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]methylamine

• ChemBase编号: 846562
• 分子式: C26H36N2O2
• 平均质量: 408.57624
• 单一同位素质量: 408.2776784
• SMILES: N1(CC(CN(C/C=C/c2ccc(cc2)OC)C)CCC1)CCc1c(OC)cccc1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN(CC1CCCN(C1)CCc1ccccc1OC)C
• InChI: InChI=1S/C26H36N2O2/c1-27(17-6-8-22-12-14-25(29-2)15-13-22)20-23-9-7-18-28(21-23)19-16-24-10-4-5-11-26(24)30-3/h4-6,8,10-15,23H,7,9,16-21H2,1-3H3/b8-6+
• InChIKey: WECOUGNCMQPXNM-SOFGYWHQSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]methylamine
• IUPAC传统名: ({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]methylamine
• 别名: (2E)-3-(4-methoxyphenyl)-N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-2-propen-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.708679
• LogD (pH = 7.4): 2.031622
• Log P: 4.7513137
• 摩尔折射率: 127.3836 cm^3
• 极化性: 49.192356 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.83
• LOG S: -4.0
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 8