N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine

• ChemBase编号: 499934
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: n1n(c2c(c1CNC1CCN(Cc3ncccc3)CC1)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(CNC1CCN(CC1)Cc1ccccn1)nn2C
• InChI: InChI=1S/C21H27N5/c1-16-6-7-21-19(13-16)20(24-25(21)2)14-23-17-8-11-26(12-9-17)15-18-5-3-4-10-22-18/h3-7,10,13,17,23H,8-9,11-12,14-15H2,1-2H3
• InChIKey: PZCBXLMGGWIWRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-[(1,5-dimethylindazol-3-yl)methyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine
• 别名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4547365
• LogD (pH = 7.4): 0.52924466
• Log P: 2.1883047
• 摩尔折射率: 116.4407 cm^3
• 极化性: 42.133694 Å^3
• 极化表面积: 45.98 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: 1
• Log P: 1.86
• LOG S: -1.03
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 5