2-(diethylamino)-1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 401414
• 分子式: C22H41N5O2
• 平均质量: 407.59324
• 单一同位素质量: 407.32602558
• SMILES: C(=O)(C1CN(C2CCN(C(=O)CN(CC)CC)CC2)CCC1)N1CCN(CC1)C
• Canonical SMILES: CCN(CC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCN(CC1)C)CC
• InChI: InChI=1S/C22H41N5O2/c1-4-24(5-2)18-21(28)25-11-8-20(9-12-25)27-10-6-7-19(17-27)22(29)26-15-13-23(3)14-16-26/h19-20H,4-18H2,1-3H3
• InChIKey: KZXKCJHSTJLXTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(diethylamino)-1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(diethylamino)-1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethanone
• 别名: N,N-diethyl-2-{3-[(4-methylpiperazin-1-yl)carbonyl]-1,4'-bipiperidin-1'-yl}-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -7.5730267
• LogD (pH = 7.4): -3.1923773
• Log P: -0.23446847
• 摩尔折射率: 118.5302 cm^3
• 极化性: 46.059273 Å^3
• 极化表面积: 50.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.31
• LOG S: -3.29
• 极化表面积: 50.34 Å^2
• 可自由旋转的化学键: 6