[(3,5-dimethoxyphenyl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(oxolan-2-ylmethyl)amine

• ChemBase编号: 711617
• 分子式: C23H38N2O4
• 平均质量: 406.55882
• 单一同位素质量: 406.28315771
• SMILES: N(Cc1cc(cc(c1)OC)OC)(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1cc(OC)cc(c1)OC)CC1CCCO1
• InChI: InChI=1S/C23H38N2O4/c1-26-12-10-24-8-6-19(7-9-24)16-25(18-21-5-4-11-29-21)17-20-13-22(27-2)15-23(14-20)28-3/h13-15,19,21H,4-12,16-18H2,1-3H3
• InChIKey: MKZGRJRMZYJXBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dimethoxyphenyl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC传统名: [(3,5-dimethoxyphenyl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(oxolan-2-ylmethyl)amine
• 别名: (3,5-dimethoxybenzyl){[1-(2-methoxyethyl)-4-piperidinyl]methyl}(tetrahydro-2-furanylmethyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.055237
• LogD (pH = 7.4): -1.000452
• Log P: 2.4583204
• 摩尔折射率: 117.0944 cm^3
• 极化性: 45.96286 Å^3
• 极化表面积: 43.4 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.38
• LOG S: -0.77
• 极化表面积: 43.4 Å^2
• 可自由旋转的化学键: 8