3-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-1-(quinolin-7-yl)urea

• ChemBase编号: 363618
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C(=O)(Nc1cc2ncccc2cc1)NCCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCCNC(=O)Nc1ccc2c(c1)nccc2
• InChI: InChI=1S/C19H26N4O2/c24-14-17-6-1-2-11-23(17)12-4-10-21-19(25)22-16-8-7-15-5-3-9-20-18(15)13-16/h3,5,7-9,13,17,24H,1-2,4,6,10-12,14H2,(H2,21,22,25)
• InChIKey: RHYRFFMWXMVOEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-1-(quinolin-7-yl)urea
• IUPAC传统名: 3-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-1-(quinolin-7-yl)urea
• 别名: N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-N'-quinolin-7-ylurea

理论计算性质

JChem

• Acid pKa: 13.300335
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6618273
• LogD (pH = 7.4): -0.056431185
• Log P: 1.5573769
• 摩尔折射率: 99.4047 cm^3
• 极化性: 39.110947 Å^3
• 极化表面积: 77.49 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: 2.77
• LOG S: -4.06
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 6