N-methyl-1-(3-phenylpropyl)-N-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-amine

• ChemBase编号: 573366
• 分子式: C25H36N2O3
• 平均质量: 412.56494
• 单一同位素质量: 412.27259302
• SMILES: c1(c(cc(c(c1)OC)OC)OC)CN(C1CN(CCCc2ccccc2)CCC1)C
• Canonical SMILES: COc1cc(OC)c(cc1CN(C1CCCN(C1)CCCc1ccccc1)C)OC
• InChI: InChI=1S/C25H36N2O3/c1-26(18-21-16-24(29-3)25(30-4)17-23(21)28-2)22-13-9-15-27(19-22)14-8-12-20-10-6-5-7-11-20/h5-7,10-11,16-17,22H,8-9,12-15,18-19H2,1-4H3
• InChIKey: QQHFJQFUKURFTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(3-phenylpropyl)-N-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-amine
• IUPAC传统名: N-methyl-1-(3-phenylpropyl)-N-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-amine
• 别名: N-methyl-1-(3-phenylpropyl)-N-(2,4,5-trimethoxybenzyl)-3-piperidinamine

理论计算性质

Provided by Chembridge

• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 4.99
• LOG S: -2.95

JChem

• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8688676
• LogD (pH = 7.4): 2.2285151
• Log P: 4.3835406
• 摩尔折射率: 123.1892 cm^3
• 极化性: 48.154266 Å^3
• 极化表面积: 34.17 Å^2