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

• ChemBase编号: 453490
• 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)COCCC)CC2)CCC1)N1CCN(CC1)C
• Canonical SMILES: CCCOCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C21H38N4O3/c1-3-15-28-17-20(26)23-9-6-19(7-10-23)25-8-4-5-18(16-25)21(27)24-13-11-22(2)12-14-24/h18-19H,3-17H2,1-2H3
• InChIKey: UDFMXKTVQIKXGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}-2-propoxyethan-1-one
• IUPAC传统名: 1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}-2-propoxyethanone
• 别名: 3-[(4-methylpiperazin-1-yl)carbonyl]-1'-(propoxyacetyl)-1,4'-bipiperidine

理论计算性质

JChem

• Acid pKa: 19.823015
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.9617424
• LogD (pH = 7.4): -2.3496776
• Log P: -0.13437407
• 摩尔折射率: 111.33 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.16
• LOG S: -3.07
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6