N-ethyl-5-(methoxymethyl)-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)furan-2-carboxamide

• ChemBase编号: 530421
• 分子式: C24H34N2O4
• 平均质量: 414.53776
• 单一同位素质量: 414.25185758
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(OC)ccc3)CCC2)CC)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N(CC1CCCN(C1)CCc1cccc(c1)OC)CC
• InChI: InChI=1S/C24H34N2O4/c1-4-26(24(27)23-11-10-22(30-23)18-28-2)17-20-8-6-13-25(16-20)14-12-19-7-5-9-21(15-19)29-3/h5,7,9-11,15,20H,4,6,8,12-14,16-18H2,1-3H3
• InChIKey: UZCVJDZDRUYTBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-(methoxymethyl)-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-ethyl-5-(methoxymethyl)-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)furan-2-carboxamide
• 别名: N-ethyl-5-(methoxymethyl)-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2177725
• LogD (pH = 7.4): 1.4581411
• Log P: 2.8684974
• 摩尔折射率: 119.515 cm^3
• 极化性: 45.651615 Å^3
• 极化表面积: 55.15 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: 5
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.05
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 7