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

• ChemBase编号: 553806
• 分子式: C25H26ClN3O
• 平均质量: 419.94644
• 单一同位素质量: 419.17644015
• SMILES: n1c(c(cc2c1cc1c(c2)CCC1)CN1CCC(C(=O)N)CC1)c1ccc(cc1)Cl
• Canonical SMILES: NC(=O)C1CCN(CC1)Cc1cc2cc3CCCc3cc2nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C25H26ClN3O/c26-22-6-4-16(5-7-22)24-21(15-29-10-8-17(9-11-29)25(27)30)13-20-12-18-2-1-3-19(18)14-23(20)28-24/h4-7,12-14,17H,1-3,8-11,15H2,(H2,27,30)
• InChIKey: YWCQXXHWJQBBPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.398218
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6726656
• LogD (pH = 7.4): 3.1285746
• Log P: 4.983271
• 摩尔折射率: 121.1763 cm^3
• 极化性: 49.34115 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.16
• LOG S: -5.81
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 4