1-{4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-yl}-4-(1H-1,2,3,4-tetrazol-5-yl)piperidine

• ChemBase编号: 431770
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: n1n[nH]c(n1)C1CCN(c2nc3c(cc4c(c3)CCC4)c(c2)C)CC1
• Canonical SMILES: Cc1cc(nc2c1cc1CCCc1c2)N1CCC(CC1)c1nnn[nH]1
• InChI: InChI=1S/C19H22N6/c1-12-9-18(20-17-11-15-4-2-3-14(15)10-16(12)17)25-7-5-13(6-8-25)19-21-23-24-22-19/h9-11,13H,2-8H2,1H3,(H,21,22,23,24)
• InChIKey: AOTIQSVQZYGLLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-yl}-4-(1H-1,2,3,4-tetrazol-5-yl)piperidine
• IUPAC传统名: 1-{4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-yl}-4-(1H-1,2,3,4-tetrazol-5-yl)piperidine
• 别名: 4-methyl-2-[4-(1H-tetrazol-5-yl)piperidin-1-yl]-7,8-dihydro-6H-cyclopenta[g]quinoline

理论计算性质

JChem

• Acid pKa: 4.944277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0087588
• LogD (pH = 7.4): 2.297002
• Log P: 2.0134363
• 摩尔折射率: 101.1413 cm^3
• 极化性: 37.533215 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.53
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 2