1-methyl-4-{1-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}piperazine

• ChemBase编号: 752961
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)N4CCN(CC4)C)CCC3)CC2)c(occ1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1ccoc1C
• InChI: InChI=1S/C22H34N4O3/c1-17-20(7-15-29-17)22(28)24-9-5-19(6-10-24)26-8-3-4-18(16-26)21(27)25-13-11-23(2)12-14-25/h7,15,18-19H,3-6,8-14,16H2,1-2H3
• InChIKey: ZTXXNTJXBUYHIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{1-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}piperazine
• IUPAC传统名: 1-methyl-4-{1-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}piperazine
• 别名: 1'-(2-methyl-3-furoyl)-3-[(4-methylpiperazin-1-yl)carbonyl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.4579477
• LogD (pH = 7.4): -1.8041468
• Log P: 0.3543984
• 摩尔折射率: 113.9376 cm^3
• 极化性: 43.35124 Å^3
• 极化表面积: 60.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.23
• LOG S: -3.19
• 极化表面积: 60.24 Å^2
• 可自由旋转的化学键: 3