1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 514019
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1(nnnc1)CC(=O)N1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2)Cn1cnnn1
• InChI: InChI=1S/C21H21N5O2/c27-19(12-26-13-22-23-24-26)25-10-2-4-16(11-25)21(28)18-9-8-15-7-6-14-3-1-5-17(18)20(14)15/h1,3,5,8-9,13,16H,2,4,6-7,10-12H2
• InChIKey: GOILXFRNPIOWOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 1,2-dihydro-5-acenaphthylenyl[1-(1H-tetrazol-1-ylacetyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.309958
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0069551
• LogD (pH = 7.4): 2.0069554
• Log P: 2.0069554
• 摩尔折射率: 118.0102 cm^3
• 极化性: 40.551018 Å^3
• 极化表面积: 80.98 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: 6
• 质子供体: 0
• Log P: 3.13
• LOG S: -2.61
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 4