3-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1-[4-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 566600
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(=O)CCC1)c1ccc(NC(=O)NCCN2C(CO)CCCC2)cc1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)Nc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C19H28N4O3/c24-14-17-4-1-2-11-22(17)13-10-20-19(26)21-15-6-8-16(9-7-15)23-12-3-5-18(23)25/h6-9,17,24H,1-5,10-14H2,(H2,20,21,26)
• InChIKey: XFJKMSCZDNKMGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1-[4-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1-[4-(2-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.697415
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9835929
• LogD (pH = 7.4): -0.20953302
• Log P: 0.66854185
• 摩尔折射率: 101.4922 cm^3
• 极化性: 38.498493 Å^3
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.41
• LOG S: -3.03
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 6