N-ethyl-2-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}acetamide

• ChemBase编号: 376780
• 分子式: C20H37N5O2
• 平均质量: 379.54008
• 单一同位素质量: 379.29472545
• SMILES: C(=O)(C1CN(C2CCN(CC(=O)NCC)CC2)CCC1)N1CCN(CC1)C
• Canonical SMILES: CCNC(=O)CN1CCC(CC1)N1CCCC(C1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C20H37N5O2/c1-3-21-19(26)16-23-9-6-18(7-10-23)25-8-4-5-17(15-25)20(27)24-13-11-22(2)12-14-24/h17-18H,3-16H2,1-2H3,(H,21,26)
• InChIKey: SWYAADPPXBCQSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}acetamide
• IUPAC传统名: N-ethyl-2-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}acetamide
• 别名: N-ethyl-2-{3-[(4-methylpiperazin-1-yl)carbonyl]-1,4'-bipiperidin-1'-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.825841
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.238908
• LogD (pH = 7.4): -3.5965555
• Log P: -0.8149525
• 摩尔折射率: 108.8849 cm^3
• 极化性: 42.377792 Å^3
• 极化表面积: 59.13 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: 1
• Log P: 0.77
• LOG S: -2.62
• 极化表面积: 59.13 Å^2
• 可自由旋转的化学键: 5