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

• ChemBase编号: 485208
• 分子式: C20H36N4O3
• 平均质量: 380.52484
• 单一同位素质量: 380.27874103
• SMILES: C(=O)(C1CN(C2CCN(C(=O)CCOC)CC2)CCC1)N1CCN(CC1)C
• Canonical SMILES: COCCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C20H36N4O3/c1-21-11-13-23(14-12-21)20(26)17-4-3-8-24(16-17)18-5-9-22(10-6-18)19(25)7-15-27-2/h17-18H,3-16H2,1-2H3
• InChIKey: GSYLULBBSAXKQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-methoxy-1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}propan-1-one
• 别名: 1'-(3-methoxypropanoyl)-3-[(4-methylpiperazin-1-yl)carbonyl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.60406
• LogD (pH = 7.4): -2.991996
• Log P: -0.7766917
• 摩尔折射率: 106.7568 cm^3
• 极化性: 41.55312 Å^3
• 极化表面积: 56.33 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: 0
• Log P: 0.27
• LOG S: -3.52
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5