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

• ChemBase编号: 432063
• 分子式: C20H37N5O2
• 平均质量: 379.54008
• 单一同位素质量: 379.29472545
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCNC(=O)C)CCC1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)CCNC(=O)C
• InChI: InChI=1S/C20H37N5O2/c1-17(26)21-7-11-23-9-5-19(6-10-23)25-8-3-4-18(16-25)20(27)24-14-12-22(2)13-15-24/h18-19H,3-16H2,1-2H3,(H,21,26)
• InChIKey: ILYAMPJXXCLDAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.074482
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.977101
• LogD (pH = 7.4): -3.8426414
• Log P: -1.0446144
• 摩尔折射率: 108.7264 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: -0.34
• LOG S: -2.99
• 极化表面积: 59.13 Å^2
• 可自由旋转的化学键: 5