1-(adamantan-1-yl)-3-[2-(1-methylpiperidin-3-yl)ethyl]urea

• ChemBase编号: 395119
• 分子式: C19H33N3O
• 平均质量: 319.48482
• 单一同位素质量: 319.26236269
• SMILES: C12(NC(=O)NCCC3CN(CCC3)C)CC3CC(C1)CC(C2)C3
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H33N3O/c1-22-6-2-3-14(13-22)4-5-20-18(23)21-19-10-15-7-16(11-19)9-17(8-15)12-19/h14-17H,2-13H2,1H3,(H2,20,21,23)
• InChIKey: XCPAEXCXJQMMPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(adamantan-1-yl)-3-[2-(1-methylpiperidin-3-yl)ethyl]urea
• IUPAC传统名: 1-(adamantan-1-yl)-3-[2-(1-methylpiperidin-3-yl)ethyl]urea
• 别名: N-1-adamantyl-N'-[2-(1-methylpiperidin-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 15.379938
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.2516825
• LogD (pH = 7.4): 0.105636105
• Log P: 2.1069002
• 摩尔折射率: 93.4229 cm^3
• 极化性: 36.678864 Å^3
• 极化表面积: 44.37 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: 2
• Log P: 3.1
• LOG S: -4.18
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4