N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 703590
• 分子式: C27H35N3O3
• 平均质量: 449.5851
• 单一同位素质量: 449.267842
• SMILES: c1(C(=O)N(CC2CN(Cc3c(OC)cccc3)CCC2)CCN(C)C)oc2c(c1)cccc2
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)c1cc2c(o1)cccc2)CCN(C)C
• InChI: InChI=1S/C27H35N3O3/c1-28(2)15-16-30(27(31)26-17-22-10-4-7-13-25(22)33-26)19-21-9-8-14-29(18-21)20-23-11-5-6-12-24(23)32-3/h4-7,10-13,17,21H,8-9,14-16,18-20H2,1-3H3
• InChIKey: UUJOQRQVOHMWTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-1-benzofuran-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.116209
• LogD (pH = 7.4): 1.4103631
• Log P: 3.4647727
• 摩尔折射率: 132.9136 cm^3
• 极化性: 52.261135 Å^3
• 极化表面积: 49.16 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: 5
• 质子供体: 0
• Log P: 4.94
• LOG S: -2.76
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 7