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

• ChemBase编号: 345622
• 分子式: C26H29N3O
• 平均质量: 399.52796
• 单一同位素质量: 399.23106256
• SMILES: n1c(c(cc2c1cc1c(c2)CCC1)CN1CC(C(=O)N)CCC1)c1cc(ccc1)C
• Canonical SMILES: NC(=O)C1CCCN(C1)Cc1cc2cc3CCCc3cc2nc1c1cccc(c1)C
• InChI: InChI=1S/C26H29N3O/c1-17-5-2-8-20(11-17)25-23(16-29-10-4-9-21(15-29)26(27)30)13-22-12-18-6-3-7-19(18)14-24(22)28-25/h2,5,8,11-14,21H,3-4,6-7,9-10,15-16H2,1H3,(H2,27,30)
• InChIKey: XDXUHFAUAJWKBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}piperidine-3-carboxamide
• 别名: 1-{[2-(3-methylphenyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.388237
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6482158
• LogD (pH = 7.4): 2.8848104
• Log P: 5.0485554
• 摩尔折射率: 121.2587 cm^3
• 极化性: 49.317467 Å^3
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.16
• LOG S: -5.66
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 4