1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea

• ChemBase编号: 772914
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)CCC1)CCCNC(=O)Nc1ccc(OC2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCC(CC1)Oc1ccc(cc1)NC(=O)NCCCN1CCCC1=O
• InChI: InChI=1S/C20H30N4O3/c1-23-14-9-18(10-15-23)27-17-7-5-16(6-8-17)22-20(26)21-11-3-13-24-12-2-4-19(24)25/h5-8,18H,2-4,9-15H2,1H3,(H2,21,22,26)
• InChIKey: XQJMEDFDNHEJDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.208375
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.435931
• LogD (pH = 7.4): -0.70022595
• Log P: 0.50272316
• 摩尔折射率: 106.4597 cm^3
• 极化性: 40.404636 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.82
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7