{1-[3-(azepane-1-carbonyl)-1-ethyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]piperidin-4-yl}methanol

• ChemBase编号: 345423
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N1CCC(CC1)CO)C(=O)N1CCCCCC1
• Canonical SMILES: OCC1CCN(CC1)C1CCc2c(C1)c(nn2CC)C(=O)N1CCCCCC1
• InChI: InChI=1S/C22H36N4O2/c1-2-26-20-8-7-18(24-13-9-17(16-27)10-14-24)15-19(20)21(23-26)22(28)25-11-5-3-4-6-12-25/h17-18,27H,2-16H2,1H3
• InChIKey: YOHMFSWMUDJPGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[3-(azepane-1-carbonyl)-1-ethyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]piperidin-4-yl}methanol
• IUPAC传统名: {1-[3-(azepane-1-carbonyl)-1-ethyl-4,5,6,7-tetrahydroindazol-5-yl]piperidin-4-yl}methanol
• 别名: {1-[3-(1-azepanylcarbonyl)-1-ethyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.467189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.79324454
• LogD (pH = 7.4): 0.96346825
• Log P: 2.0537276
• 摩尔折射率: 124.4051 cm^3
• 极化性: 42.85263 Å^3
• 极化表面积: 61.6 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: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -4.3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3