4-amino-1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}butan-1-one

• ChemBase编号: 623932
• 分子式: C20H37N5O2
• 平均质量: 379.54008
• 单一同位素质量: 379.29472545
• SMILES: C(=O)(C1CN(C2CCN(C(=O)CCCN)CC2)CCC1)N1CCN(CC1)C
• Canonical SMILES: NCCCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C20H37N5O2/c1-22-12-14-24(15-13-22)20(27)17-4-3-9-25(16-17)18-6-10-23(11-7-18)19(26)5-2-8-21/h17-18H,2-16,21H2,1H3
• InChIKey: HEIZHIACKNCCSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 4-amino-1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}butan-1-one
• 别名: (4-{3-[(4-methylpiperazin-1-yl)carbonyl]-1,4'-bipiperidin-1'-yl}-4-oxobutyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -9.083663
• LogD (pH = 7.4): -5.911486
• Log P: -1.2380388
• 摩尔折射率: 108.4181 cm^3
• 极化性: 42.377792 Å^3
• 极化表面积: 73.12 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: -0.1
• LOG S: -3.19
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 5