2-methoxy-2-methyl-1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 594807
• 分子式: C21H38N4O3
• 平均质量: 394.55142
• 单一同位素质量: 394.2943911
• SMILES: C(=O)(C1CN(C2CCN(C(=O)C(OC)(C)C)CC2)CCC1)N1CCN(CC1)C
• Canonical SMILES: COC(C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCN(CC1)C)(C)C
• InChI: InChI=1S/C21H38N4O3/c1-21(2,28-4)20(27)24-10-7-18(8-11-24)25-9-5-6-17(16-25)19(26)23-14-12-22(3)13-15-23/h17-18H,5-16H2,1-4H3
• InChIKey: RJGWTVXSXDUNLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-2-methyl-1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 2-methoxy-2-methyl-1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}propan-1-one
• 别名: 1'-(2-methoxy-2-methylpropanoyl)-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): -4.8395424
• LogD (pH = 7.4): -2.2274776
• Log P: -0.012174282
• 摩尔折射率: 111.2646 cm^3
• 极化性: 43.3915 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.76
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4