1-methyl-4-(1-{1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidin-4-yl}ethyl)piperazine

• ChemBase编号: 609887
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: c1(C(=O)N2CCC(C(N3CCN(CC3)C)C)CC2)cn(nc1)C(C)C
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)C(=O)c1cnn(c1)C(C)C)C
• InChI: InChI=1S/C19H33N5O/c1-15(2)24-14-18(13-20-24)19(25)23-7-5-17(6-8-23)16(3)22-11-9-21(4)10-12-22/h13-17H,5-12H2,1-4H3
• InChIKey: HWJBBIULYWPCBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(1-{1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidin-4-yl}ethyl)piperazine
• IUPAC传统名: 1-{1-[1-(1-isopropylpyrazole-4-carbonyl)piperidin-4-yl]ethyl}-4-methylpiperazine
• 别名: 1-(1-{1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinyl}ethyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1110592
• LogD (pH = 7.4): -0.696626
• Log P: 1.2235827
• 摩尔折射率: 113.7386 cm^3
• 极化性: 39.112465 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: -0.03
• LOG S: -3.02
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4