(3-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}-3-oxopropyl)urea

• ChemBase编号: 458534
• 分子式: C20H36N6O3
• 平均质量: 408.53824
• 单一同位素质量: 408.28488904
• SMILES: C(=O)(C1CN(C2CCN(C(=O)CCNC(=O)N)CC2)CCC1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)CCNC(=O)N
• InChI: InChI=1S/C20H36N6O3/c1-23-11-13-25(14-12-23)19(28)16-3-2-8-26(15-16)17-5-9-24(10-6-17)18(27)4-7-22-20(21)29/h16-17H,2-15H2,1H3,(H3,21,22,29)
• InChIKey: KVECEJRRIYCCCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}-3-oxopropyl)urea
• IUPAC传统名: 3-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}-3-oxopropylurea
• 别名: N-(3-{3-[(4-methylpiperazin-1-yl)carbonyl]-1,4'-bipiperidin-1'-yl}-3-oxopropyl)urea

理论计算性质

JChem

• Acid pKa: 15.265856
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.8687673
• LogD (pH = 7.4): -4.256703
• Log P: -2.041399
• 摩尔折射率: 111.7836 cm^3
• 极化性: 43.233013 Å^3
• 极化表面积: 102.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.88
• LOG S: -2.74
• 极化表面积: 102.22 Å^2
• 可自由旋转的化学键: 5