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

• ChemBase编号: 637308
• 分子式: C18H31N5O3
• 平均质量: 365.47044
• 单一同位素质量: 365.24268988
• SMILES: C(=O)(C1CN(C2CCN(C(=O)CNC(=O)N)CC2)CCC1)N1CCCC1
• Canonical SMILES: NC(=O)NCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C18H31N5O3/c19-18(26)20-12-16(24)21-10-5-15(6-11-21)23-9-3-4-14(13-23)17(25)22-7-1-2-8-22/h14-15H,1-13H2,(H3,19,20,26)
• InChIKey: XXOZVAGKTCEVBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-oxo-2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethyl)urea
• IUPAC传统名: 2-oxo-2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethylurea
• 别名: N-{2-oxo-2-[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 14.991663
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.1018224
• LogD (pH = 7.4): -3.8075294
• Log P: -1.7197337
• 摩尔折射率: 98.5751 cm^3
• 极化性: 38.03594 Å^3
• 极化表面积: 98.98 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: 4
• 质子供体: 2
• Log P: -0.5
• LOG S: -2.75
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 4