1-[1-(1-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 462397
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)N4CCCC4)CCC3)CC2)cn(nc1)C
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1cnn(c1)C
• InChI: InChI=1S/C20H31N5O2/c1-22-14-17(13-21-22)20(27)24-11-6-18(7-12-24)25-10-4-5-16(15-25)19(26)23-8-2-3-9-23/h13-14,16,18H,2-12,15H2,1H3
• InChIKey: OFBDNUAZCWZDOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.364655
• LogD (pH = 7.4): -2.0252688
• Log P: 0.0011295157
• 摩尔折射率: 116.6688 cm^3
• 极化性: 39.92788 Å^3
• 极化表面积: 61.68 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: 4
• 质子供体: 0
• Log P: -0.11
• LOG S: -3.14
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3