3-(1-cycloheptylpiperidin-3-yl)-1-(3,4-dimethoxyphenyl)urea

• ChemBase编号: 834459
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C(=O)(Nc1cc(c(cc1)OC)OC)NC1CN(C2CCCCCC2)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C21H33N3O3/c1-26-19-12-11-16(14-20(19)27-2)22-21(25)23-17-8-7-13-24(15-17)18-9-5-3-4-6-10-18/h11-12,14,17-18H,3-10,13,15H2,1-2H3,(H2,22,23,25)
• InChIKey: SJAKMYALMVGWDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cycloheptylpiperidin-3-yl)-1-(3,4-dimethoxyphenyl)urea
• IUPAC传统名: 3-(1-cycloheptylpiperidin-3-yl)-1-(3,4-dimethoxyphenyl)urea
• 别名: N-(1-cycloheptyl-3-piperidinyl)-N'-(3,4-dimethoxyphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.716116
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.12755898
• LogD (pH = 7.4): 1.4092908
• Log P: 3.5137925
• 摩尔折射率: 108.2663 cm^3
• 极化性: 41.705658 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.18
• LOG S: -3.82
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 3