{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl){[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}amine

• ChemBase编号: 817927
• 分子式: C22H33N5
• 平均质量: 367.53092
• 单一同位素质量: 367.27359608
• SMILES: c1(n[nH]c2c1CCCCC2)CN(CC1(c2ncc(cc2)C)CCNCC1)C
• Canonical SMILES: CN(CC1(CCNCC1)c1ccc(cn1)C)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C22H33N5/c1-17-8-9-21(24-14-17)22(10-12-23-13-11-22)16-27(2)15-20-18-6-4-3-5-7-19(18)25-26-20/h8-9,14,23H,3-7,10-13,15-16H2,1-2H3,(H,25,26)
• InChIKey: XPZOEUYZUPXGSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl){[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}amine
• IUPAC传统名: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl){[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}amine
• 别名: (1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)methyl{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}amine

理论计算性质

JChem

• Acid pKa: 15.423006
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2316406
• LogD (pH = 7.4): 0.23741661
• Log P: 3.2589781
• 摩尔折射率: 111.8604 cm^3
• 极化性: 42.907654 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.04
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 5