4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-2-(1H-1,2,3,4-tetrazol-1-yl)pyridine

• ChemBase编号: 618828
• 分子式: C25H22N6O2
• 平均质量: 438.48118
• 单一同位素质量: 438.18042397
• SMILES: n1(nnnc1)c1cc(C(=O)N2CC(C(=O)c3c4c5c(cc3)CCc5ccc4)CCC2)ccn1
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnn1)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C25H22N6O2/c32-24(21-9-8-17-7-6-16-3-1-5-20(21)23(16)17)19-4-2-12-30(14-19)25(33)18-10-11-26-22(13-18)31-15-27-28-29-31/h1,3,5,8-11,13,15,19H,2,4,6-7,12,14H2
• InChIKey: NQAVEPXKBDXSMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-2-(1H-1,2,3,4-tetrazol-1-yl)pyridine
• IUPAC传统名: 4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-2-(1,2,3,4-tetrazol-1-yl)pyridine
• 别名: 1,2-dihydro-5-acenaphthylenyl{1-[2-(1H-tetrazol-1-yl)isonicotinoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.306267
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.221298
• LogD (pH = 7.4): 3.2212985
• Log P: 3.2212985
• 摩尔折射率: 126.7967 cm^3
• 极化性: 47.196026 Å^3
• 极化表面积: 93.87 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: 7
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.61
• 极化表面积: 93.87 Å^2
• 可自由旋转的化学键: 4