1-(1,3-benzoxazol-2-yl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}piperidin-4-amine

• ChemBase编号: 390259
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(nc2c(o1)cccc2)N1CCC(NCc2n[nH]c3c2CCC3)CC1
• Canonical SMILES: C1Cc2c(C1)[nH]nc2CNC1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C19H23N5O/c1-2-7-18-16(5-1)21-19(25-18)24-10-8-13(9-11-24)20-12-17-14-4-3-6-15(14)22-23-17/h1-2,5,7,13,20H,3-4,6,8-12H2,(H,22,23)
• InChIKey: ABXARUWHJICHPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-benzoxazol-2-yl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}piperidin-4-amine
• IUPAC传统名: 1-(1,3-benzoxazol-2-yl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}piperidin-4-amine
• 别名: 1-(1,3-benzoxazol-2-yl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.418377
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.14644517
• LogD (pH = 7.4): 1.5355749
• Log P: 2.6378257
• 摩尔折射率: 97.4719 cm^3
• 极化性: 37.844917 Å^3
• 极化表面积: 69.98 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: 2
• Log P: 3.11
• LOG S: -3.3
• 极化表面积: 69.98 Å^2
• 可自由旋转的化学键: 4