1-(3-{[(quinolin-7-yl)carbamoyl]amino}propyl)piperidine-3-carboxamide

• ChemBase编号: 343812
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C1(C(=O)N)CN(CCCNC(=O)Nc2cc3ncccc3cc2)CCC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)nccc2)NCCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C19H25N5O2/c20-18(25)15-5-2-10-24(13-15)11-3-9-22-19(26)23-16-7-6-14-4-1-8-21-17(14)12-16/h1,4,6-8,12,15H,2-3,5,9-11,13H2,(H2,20,25)(H2,22,23,26)
• InChIKey: QSEAKACEUHHVGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.306655
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.5271266
• LogD (pH = 7.4): -0.9977529
• Log P: 0.7594211
• 摩尔折射率: 101.3503 cm^3
• 极化性: 39.693817 Å^3
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.17
• LOG S: -2.79
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 6