N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(2-phenylethyl)piperidin-3-amine

• ChemBase编号: 533157
• 分子式: C24H34N2O2
• 平均质量: 382.53896
• 单一同位素质量: 382.26202834
• SMILES: N1(CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1)CCc1ccccc1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)CCc2ccccc2)C)ccc1OC
• InChI: InChI=1S/C24H34N2O2/c1-25(16-13-21-11-12-23(27-2)24(18-21)28-3)22-10-7-15-26(19-22)17-14-20-8-5-4-6-9-20/h4-6,8-9,11-12,18,22H,7,10,13-17,19H2,1-3H3
• InChIKey: QCFLFSFXOOEWED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(2-phenylethyl)piperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(2-phenylethyl)piperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(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): 0.42978445
• LogD (pH = 7.4): 1.9631827
• Log P: 4.3853045
• 摩尔折射率: 116.88 cm^3
• 极化性: 45.581387 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: 4.85
• LOG S: -2.98
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7