N-(furan-2-ylmethyl)-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)piperidine-4-carboxamide

• ChemBase编号: 723541
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(C(=O)N2CCC(C(=O)NCc3occc3)CC2)cc2c(nc1)CCCC2
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1cnc2c(c1)CCCC2)NCc1ccco1
• InChI: InChI=1S/C21H25N3O3/c25-20(23-14-18-5-3-11-27-18)15-7-9-24(10-8-15)21(26)17-12-16-4-1-2-6-19(16)22-13-17/h3,5,11-13,15H,1-2,4,6-10,14H2,(H,23,25)
• InChIKey: GZVCJYGZLGKICY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)piperidine-4-carboxamide
• 别名: N-(2-furylmethyl)-1-(5,6,7,8-tetrahydroquinolin-3-ylcarbonyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.191027
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6115048
• LogD (pH = 7.4): 1.6537312
• Log P: 1.6542999
• 摩尔折射率: 101.9356 cm^3
• 极化性: 38.59403 Å^3
• 极化表面积: 75.44 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: 1.13
• LOG S: -2.84
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4