1-({3-[(quinolin-7-yl)carbamoyl]phenyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 373797
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: C(=O)(Nc1cc2ncccc2cc1)c1cc(CN2CCC(C(=O)N)CC2)ccc1
• Canonical SMILES: NC(=O)C1CCN(CC1)Cc1cccc(c1)C(=O)Nc1ccc2c(c1)nccc2
• InChI: InChI=1S/C23H24N4O2/c24-22(28)18-8-11-27(12-9-18)15-16-3-1-4-19(13-16)23(29)26-20-7-6-17-5-2-10-25-21(17)14-20/h1-7,10,13-14,18H,8-9,11-12,15H2,(H2,24,28)(H,26,29)
• InChIKey: HKXAMNAWWIQULV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[(quinolin-7-yl)carbamoyl]phenyl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({3-[(quinolin-7-yl)carbamoyl]phenyl}methyl)piperidine-4-carboxamide
• 别名: 1-{3-[(quinolin-7-ylamino)carbonyl]benzyl}piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.455947
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.10617568
• LogD (pH = 7.4): 1.6804184
• Log P: 2.43035
• 摩尔折射率: 114.2596 cm^3
• 极化性: 44.4598 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.54
• LOG S: -3.35
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5