{2-oxo-2-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]ethyl}urea

• ChemBase编号: 543050
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: N1(Cc2c(CC1)cccc2)C1CCN(C(=O)CNC(=O)N)CC1
• Canonical SMILES: NC(=O)NCC(=O)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C17H24N4O2/c18-17(23)19-11-16(22)20-9-6-15(7-10-20)21-8-5-13-3-1-2-4-14(13)12-21/h1-4,15H,5-12H2,(H3,18,19,23)
• InChIKey: NSNPSTHTGNJXGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-oxo-2-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]ethyl}urea
• IUPAC传统名: 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-oxoethylurea
• 别名: N-{2-[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]-2-oxoethyl}urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.974083
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.3985307
• LogD (pH = 7.4): -1.7767756
• Log P: -0.23059721
• 摩尔折射率: 89.1128 cm^3
• 极化性: 34.131916 Å^3
• 极化表面积: 78.67 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: 3
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.17
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3