1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-N-methyl-N-(2-phenylethyl)piperidin-3-amine

• ChemBase编号: 861297
• 分子式: C24H34N2O2
• 平均质量: 382.53896
• 单一同位素质量: 382.26202834
• SMILES: N1(CC(N(CCc2ccccc2)C)CCC1)Cc1cc(c(cc1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCCC(C1)N(CCc1ccccc1)C
• InChI: InChI=1S/C24H34N2O2/c1-25(15-13-20-8-5-4-6-9-20)23-10-7-14-26(18-23)17-21-11-12-24(28-3)22(16-21)19-27-2/h4-6,8-9,11-12,16,23H,7,10,13-15,17-19H2,1-3H3
• InChIKey: JMLTXQNIOVQYGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• IUPAC传统名: 1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• 别名: 1-[4-methoxy-3-(methoxymethyl)benzyl]-N-methyl-N-(2-phenylethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5382705
• LogD (pH = 7.4): 1.8771462
• Log P: 4.1300917
• 摩尔折射率: 117.2289 cm^3
• 极化性: 45.667145 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.66
• LOG S: -2.93
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7