3-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 751746
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)C(=O)c1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C20H33N5O/c1-15(24-13-11-23(2)12-14-24)16-7-9-25(10-8-16)20(26)19-17-5-3-4-6-18(17)21-22-19/h15-16H,3-14H2,1-2H3,(H,21,22)
• InChIKey: NGCNSVBAGXKNRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-1H-indazole
• 别名: 3-({4-[1-(4-methyl-1-piperazinyl)ethyl]-1-piperidinyl}carbonyl)-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• Acid pKa: 13.9623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4059118
• LogD (pH = 7.4): 0.00851324
• Log P: 1.9287219
• 摩尔折射率: 106.4969 cm^3
• 极化性: 40.153797 Å^3
• 极化表面积: 55.47 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: 1
• Log P: 0.31
• LOG S: -3.4
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 3