1-(furan-2-ylmethyl)-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 830720
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C1(CC1)(Cn1cncc1)CNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C19H26N4O2/c24-18(21-13-19(5-6-19)14-23-9-7-20-15-23)16-3-1-8-22(11-16)12-17-4-2-10-25-17/h2,4,7,9-10,15-16H,1,3,5-6,8,11-14H2,(H,21,24)
• InChIKey: GSMNBFFUCXUXQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}piperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.291009
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3818955
• LogD (pH = 7.4): -0.1837891
• Log P: 1.0954766
• 摩尔折射率: 95.7014 cm^3
• 极化性: 36.980286 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.28
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7