1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

• ChemBase编号: 322137
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N1(C(=O)CCc2n[nH]c3c2CCCC3)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H30N4O/c1-14-6-4-5-11-23(14)15-12-22(13-15)19(24)10-9-18-16-7-2-3-8-17(16)20-21-18/h14-15H,2-13H2,1H3,(H,20,21)
• InChIKey: ADGZNIMIQUGOJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• 别名: 3-{3-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-3-oxopropyl}-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• Acid pKa: 15.484789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2618898
• LogD (pH = 7.4): 1.5080891
• Log P: 2.264248
• 摩尔折射率: 96.6406 cm^3
• 极化性: 36.990303 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.21
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4