(2,3-dihydro-1-benzofuran-5-ylmethyl)[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine

• ChemBase编号: 557573
• 分子式: C25H34N2O2
• 平均质量: 394.54966
• 单一同位素质量: 394.26202834
• SMILES: N1(CCC(CN(Cc2cc3c(OCC3)cc2)CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1ccc2c(c1)CCO2)CC1CCN(CC1)C
• InChI: InChI=1S/C25H34N2O2/c1-26-13-9-21(10-14-26)18-27(15-11-20-3-6-24(28-2)7-4-20)19-22-5-8-25-23(17-22)12-16-29-25/h3-8,17,21H,9-16,18-19H2,1-2H3
• InChIKey: NZKZWCNRPXXIHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1-benzofuran-5-ylmethyl)[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• IUPAC传统名: (2,3-dihydro-1-benzofuran-5-ylmethyl)[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• 别名: (2,3-dihydro-1-benzofuran-5-ylmethyl)[2-(4-methoxyphenyl)ethyl][(1-methyl-4-piperidinyl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6292026
• LogD (pH = 7.4): -0.46316603
• Log P: 4.13973
• 摩尔折射率: 120.4734 cm^3
• 极化性: 46.682785 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: 4.55
• LOG S: -2.21
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7