(cyclohex-3-en-1-ylmethyl)(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amine

• ChemBase编号: 447266
• 分子式: C24H38N2O2
• 平均质量: 386.57072
• 单一同位素质量: 386.29332847
• SMILES: N1(Cc2c(OC)cccc2)CCC(CN(CC2CC=CCC2)CCOC)CC1
• Canonical SMILES: COCCN(CC1CCC=CC1)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C24H38N2O2/c1-27-17-16-26(18-21-8-4-3-5-9-21)19-22-12-14-25(15-13-22)20-23-10-6-7-11-24(23)28-2/h3-4,6-7,10-11,21-22H,5,8-9,12-20H2,1-2H3
• InChIKey: AKTWKXGFVSIHBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclohex-3-en-1-ylmethyl)(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amine
• IUPAC传统名: (cyclohex-3-en-1-ylmethyl)(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amine
• 别名: (3-cyclohexen-1-ylmethyl){[1-(2-methoxybenzyl)-4-piperidinyl]methyl}(2-methoxyethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5258822
• LogD (pH = 7.4): -0.3822815
• Log P: 3.9497643
• 摩尔折射率: 119.2381 cm^3
• 极化性: 46.227497 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: 4.78
• LOG S: -2.56
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 8