3-(1H-indol-5-yl)-1-[1-(thiophen-2-ylmethyl)piperidin-3-yl]urea

• ChemBase编号: 854931
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: C(=O)(Nc1cc2c([nH]cc2)cc1)NC1CN(Cc2sccc2)CCC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)cc[nH]2)NC1CCCN(C1)Cc1cccs1
• InChI: InChI=1S/C19H22N4OS/c24-19(21-15-5-6-18-14(11-15)7-8-20-18)22-16-3-1-9-23(12-16)13-17-4-2-10-25-17/h2,4-8,10-11,16,20H,1,3,9,12-13H2,(H2,21,22,24)
• InChIKey: QAGPRUNNLUHTAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indol-5-yl)-1-[1-(thiophen-2-ylmethyl)piperidin-3-yl]urea
• IUPAC传统名: 3-(1H-indol-5-yl)-1-[1-(thiophen-2-ylmethyl)piperidin-3-yl]urea
• 别名: N-1H-indol-5-yl-N'-[1-(2-thienylmethyl)piperidin-3-yl]urea

理论计算性质

JChem

• Acid pKa: 13.32339
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 0.83156025
• LogD (pH = 7.4): 2.598154
• Log P: 3.3214123
• 摩尔折射率: 102.3137 cm^3
• 极化性: 39.795895 Å^3
• 极化表面积: 60.16 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: 2
• 质子供体: 3
• Log P: 2.84
• LOG S: -4.21
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 4