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

• ChemBase编号: 632429
• 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)CCN(CC)C)CC2)CCC1)N1CCN(CC1)C
• Canonical SMILES: CCN(CCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCN(CC1)C)C
• InChI: InChI=1S/C22H41N5O2/c1-4-23(2)11-9-21(28)25-12-7-20(8-13-25)27-10-5-6-19(18-27)22(29)26-16-14-24(3)15-17-26/h19-20H,4-18H2,1-3H3
• InChIKey: JGVGNXWNWIGUST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -8.543984
• LogD (pH = 7.4): -4.583878
• Log P: -0.3542637
• 摩尔折射率: 118.481 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: 0.95
• LOG S: -2.98
• 极化表面积: 50.34 Å^2
• 可自由旋转的化学键: 6