N-[(3S)-2-oxoazepan-3-yl]-4-(quinolin-6-yloxy)piperidine-4-carboxamide

• ChemBase编号: 713110
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C(=O)(C1(Oc2cc3c(nccc3)cc2)CCNCC1)N[C@@H]1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)C1(CCNCC1)Oc1ccc2c(c1)cccn2
• InChI: InChI=1S/C21H26N4O3/c26-19-18(5-1-2-10-24-19)25-20(27)21(8-12-22-13-9-21)28-16-6-7-17-15(14-16)4-3-11-23-17/h3-4,6-7,11,14,18,22H,1-2,5,8-10,12-13H2,(H,24,26)(H,25,27)/t18-/m0/s1
• InChIKey: FHKLEHNPUNFNHW-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-2-oxoazepan-3-yl]-4-(quinolin-6-yloxy)piperidine-4-carboxamide
• IUPAC传统名: N-[(3S)-2-oxoazepan-3-yl]-4-(quinolin-6-yloxy)piperidine-4-carboxamide
• 别名: N-[(3S)-2-oxoazepan-3-yl]-4-(quinolin-6-yloxy)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.242655
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.5410883
• LogD (pH = 7.4): -1.4800735
• Log P: 0.6968905
• 摩尔折射率: 104.133 cm^3
• 极化性: 42.1988 Å^3
• 极化表面积: 92.35 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: 5
• 质子供体: 3
• Log P: 1.11
• LOG S: -2.93
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 4