2-methyl-N-{4-[4-(pyrrolidin-1-yl)piperidine-1-carbonyl]phenyl}furan-3-carboxamide

• ChemBase编号: 404220
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(C(=O)Nc2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)c(occ1)C
• Canonical SMILES: O=C(c1ccc(cc1)NC(=O)c1ccoc1C)N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C22H27N3O3/c1-16-20(10-15-28-16)21(26)23-18-6-4-17(5-7-18)22(27)25-13-8-19(9-14-25)24-11-2-3-12-24/h4-7,10,15,19H,2-3,8-9,11-14H2,1H3,(H,23,26)
• InChIKey: FLFHMRDSEGYXGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{4-[4-(pyrrolidin-1-yl)piperidine-1-carbonyl]phenyl}furan-3-carboxamide
• IUPAC传统名: 2-methyl-N-{4-[4-(pyrrolidin-1-yl)piperidine-1-carbonyl]phenyl}furan-3-carboxamide
• 别名: 2-methyl-N-{4-[(4-pyrrolidin-1-ylpiperidin-1-yl)carbonyl]phenyl}-3-furamide

理论计算性质

JChem

• Acid pKa: 12.215481
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2925242
• LogD (pH = 7.4): -0.17424667
• Log P: 2.1355336
• 摩尔折射率: 111.1185 cm^3
• 极化性: 41.051773 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.28
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 4