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

• ChemBase编号: 827821
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1n(c2c(c1CNC1CCN(C(=O)C3OCCC3)CC1)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(CNC1CCN(CC1)C(=O)C1CCCO1)nn2C
• InChI: InChI=1S/C20H28N4O2/c1-14-5-6-18-16(12-14)17(22-23(18)2)13-21-15-7-9-24(10-8-15)20(25)19-4-3-11-26-19/h5-6,12,15,19,21H,3-4,7-11,13H2,1-2H3
• InChIKey: WOWOKAZMAQNEFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.952457
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7091472
• LogD (pH = 7.4): -0.16179572
• Log P: 1.2705586
• 摩尔折射率: 112.5181 cm^3
• 极化性: 40.388855 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 1.37
• LOG S: -2.97
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4