1-(1-cycloheptylpiperidin-3-yl)-3-(1H-indol-3-yl)urea

• ChemBase编号: 744778
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(c2c([nH]c1)cccc2)NC(=O)NC1CN(C2CCCCCC2)CCC1
• Canonical SMILES: O=C(Nc1c[nH]c2c1cccc2)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C21H30N4O/c26-21(24-20-14-22-19-12-6-5-11-18(19)20)23-16-8-7-13-25(15-16)17-9-3-1-2-4-10-17/h5-6,11-12,14,16-17,22H,1-4,7-10,13,15H2,(H2,23,24,26)
• InChIKey: SGDPMDILGYCGDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cycloheptylpiperidin-3-yl)-3-(1H-indol-3-yl)urea
• IUPAC传统名: 1-(1-cycloheptylpiperidin-3-yl)-3-(1H-indol-3-yl)urea
• 别名: N-(1-cycloheptyl-3-piperidinyl)-N'-1H-indol-3-ylurea

理论计算性质

JChem

• Acid pKa: 12.096904
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 0.5474282
• LogD (pH = 7.4): 1.8464891
• Log P: 3.927897
• 摩尔折射率: 106.4264 cm^3
• 极化性: 41.902466 Å^3
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 4.38
• LOG S: -4.84
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 3