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

• ChemBase编号: 562312
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: c1(C(=O)N(CC2CN(Cc3c(OC)cccc3)CCC2)CCN(C)C)cocc1
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)c1ccoc1)CCN(C)C
• InChI: InChI=1S/C23H33N3O3/c1-24(2)12-13-26(23(27)21-10-14-29-18-21)16-19-7-6-11-25(15-19)17-20-8-4-5-9-22(20)28-3/h4-5,8-10,14,18-19H,6-7,11-13,15-17H2,1-3H3
• InChIKey: FLZMTPARUKSRKB-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)furan-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)furan-3-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}-3-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0886002
• LogD (pH = 7.4): 0.43523404
• Log P: 2.5258937
• 摩尔折射率: 116.7084 cm^3
• 极化性: 44.7183 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: 3.56
• LOG S: -1.24
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 7