N-(furan-2-ylmethyl)-4-{[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide

• ChemBase编号: 600206
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1nc(cn1CC1CCN(C(=O)NCc2occc2)CC1)CN1CCCC1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1nnc(c1)CN1CCCC1)NCc1ccco1
• InChI: InChI=1S/C19H28N6O2/c26-19(20-12-18-4-3-11-27-18)24-9-5-16(6-10-24)13-25-15-17(21-22-25)14-23-7-1-2-8-23/h3-4,11,15-16H,1-2,5-10,12-14H2,(H,20,26)
• InChIKey: GLDFDKGKEWBHOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-4-{[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-4-{[4-(pyrrolidin-1-ylmethyl)-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide
• 别名: N-(2-furylmethyl)-4-{[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.201251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0400136
• LogD (pH = 7.4): 0.54569566
• Log P: 0.8380477
• 摩尔折射率: 113.9971 cm^3
• 极化性: 39.01786 Å^3
• 极化表面积: 79.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.67
• 极化表面积: 79.43 Å^2
• 可自由旋转的化学键: 6