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

• ChemBase编号: 439549
• 分子式: C24H33N3O4
• 平均质量: 427.53652
• 单一同位素质量: 427.24710655
• SMILES: C(=O)(C(=O)N(CC1CN(Cc2c(OC)cccc2)CCC1)CCN(C)C)c1occc1
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)C(=O)c1ccco1)CCN(C)C
• InChI: InChI=1S/C24H33N3O4/c1-25(2)13-14-27(24(29)23(28)22-11-7-15-31-22)17-19-8-6-12-26(16-19)18-20-9-4-5-10-21(20)30-3/h4-5,7,9-11,15,19H,6,8,12-14,16-18H2,1-3H3
• InChIKey: JWAQVEQNJQXDRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.159975
• LogD (pH = 7.4): 1.2794586
• Log P: 2.3055537
• 摩尔折射率: 121.5274 cm^3
• 极化性: 46.832577 Å^3
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.05
• LOG S: -0.96
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 8