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

• ChemBase编号: 858357
• 分子式: C24H35N3O4
• 平均质量: 429.5524
• 单一同位素质量: 429.26275662
• SMILES: c1(C(=O)N(CC2CN(Cc3c(OC)cccc3)CCC2)CCN(C)C)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N(CC1CCCN(C1)Cc1ccccc1OC)CCN(C)C
• InChI: InChI=1S/C24H35N3O4/c1-25(2)14-15-27(24(28)22-11-12-23(30-4)31-22)17-19-8-7-13-26(16-19)18-20-9-5-6-10-21(20)29-3/h5-6,9-12,19H,7-8,13-18H2,1-4H3
• InChIKey: QZNDLOALTZPYNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.2163005
• LogD (pH = 7.4): 0.30933508
• Log P: 2.3775146
• 摩尔折射率: 122.3024 cm^3
• 极化性: 47.24613 Å^3
• 极化表面积: 58.39 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: 3.06
• LOG S: -1.53
• 极化表面积: 58.39 Å^2
• 可自由旋转的化学键: 7