N-benzyl-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-N-methylpiperidin-3-amine

• ChemBase编号: 329433
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: N1(CC(N(Cc2ccccc2)C)CCC1)Cc1cc(c(cc1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCCC(C1)N(Cc1ccccc1)C
• InChI: InChI=1S/C23H32N2O2/c1-24(15-19-8-5-4-6-9-19)22-10-7-13-25(17-22)16-20-11-12-23(27-3)21(14-20)18-26-2/h4-6,8-9,11-12,14,22H,7,10,13,15-18H2,1-3H3
• InChIKey: JQJVJTOIBSYOBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.30853263
• LogD (pH = 7.4): 1.7866142
• Log P: 3.8414302
• 摩尔折射率: 112.4739 cm^3
• 极化性: 43.897884 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.43
• LOG S: -2.38
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6