1-({[3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}methyl)cyclohexan-1-ol

• ChemBase编号: 684530
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCC1(O)CCCCC1)C(=O)N1CCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCC1(O)CCCCC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H36N4O2/c1-2-13-27-20-10-9-18(24-17-23(29)11-5-3-6-12-23)16-19(20)21(25-27)22(28)26-14-7-4-8-15-26/h2,18,24,29H,1,3-17H2
• InChIKey: KJXMLBNVOGOJHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}methyl)cyclohexan-1-ol
• IUPAC传统名: 1-({[3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino}methyl)cyclohexan-1-ol
• 别名: 1-({[1-allyl-3-(1-piperidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}methyl)cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.421446
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3237238
• LogD (pH = 7.4): 0.74029726
• Log P: 2.8548298
• 摩尔折射率: 127.5773 cm^3
• 极化性: 44.52902 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.16
• LOG S: -5.2
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6