1-methyl-4-(1-{1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}ethyl)piperazine

• ChemBase编号: 352493
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)C(=O)c1cc(nn1C)C(C)C)C
• InChI: InChI=1S/C20H35N5O/c1-15(2)18-14-19(23(5)21-18)20(26)25-8-6-17(7-9-25)16(3)24-12-10-22(4)11-13-24/h14-17H,6-13H2,1-5H3
• InChIKey: BJYZTHGFLHBHJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(1-{1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}ethyl)piperazine
• IUPAC传统名: 1-{1-[1-(5-isopropyl-2-methylpyrazole-3-carbonyl)piperidin-4-yl]ethyl}-4-methylpiperazine
• 别名: 1-(1-{1-[(3-isopropyl-1-methyl-1H-pyrazol-5-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): -1.5896106
• LogD (pH = 7.4): -0.17511633
• Log P: 1.7450932
• 摩尔折射率: 118.2416 cm^3
• 极化性: 40.874954 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: -0.19
• LOG S: -2.98
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4