1-[2-(1-cycloheptylpiperidin-3-yl)ethyl]-3-(propan-2-yl)urea

• ChemBase编号: 725595
• 分子式: C18H35N3O
• 平均质量: 309.49
• 单一同位素质量: 309.27801276
• SMILES: N1(CC(CCNC(=O)NC(C)C)CCC1)C1CCCCCC1
• Canonical SMILES: CC(NC(=O)NCCC1CCCN(C1)C1CCCCCC1)C
• InChI: InChI=1S/C18H35N3O/c1-15(2)20-18(22)19-12-11-16-8-7-13-21(14-16)17-9-5-3-4-6-10-17/h15-17H,3-14H2,1-2H3,(H2,19,20,22)
• InChIKey: HNWCDNFGVVVUNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-cycloheptylpiperidin-3-yl)ethyl]-3-(propan-2-yl)urea
• IUPAC传统名: 1-[2-(1-cycloheptylpiperidin-3-yl)ethyl]-3-isopropylurea
• 别名: N-[2-(1-cycloheptylpiperidin-3-yl)ethyl]-N'-isopropylurea

理论计算性质

JChem

• Acid pKa: 15.4708
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.46148095
• LogD (pH = 7.4): -0.10194211
• Log P: 3.032716
• 摩尔折射率: 92.5887 cm^3
• 极化性: 36.297745 Å^3
• 极化表面积: 44.37 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: 2
• 质子供体: 2
• Log P: 3.72
• LOG S: -4.63
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5