3-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-6-phenylpyridazine

• ChemBase编号: 483437
• 分子式: C19H24N4
• 平均质量: 308.42066
• 单一同位素质量: 308.20009679
• SMILES: N1(c2nnc(cc2)c2ccccc2)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)c1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C19H24N4/c1-15-7-5-6-12-23(15)17-13-22(14-17)19-11-10-18(20-21-19)16-8-3-2-4-9-16/h2-4,8-11,15,17H,5-7,12-14H2,1H3
• InChIKey: LSCVOYNFBIRFIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-6-phenylpyridazine
• IUPAC传统名: 3-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-6-phenylpyridazine
• 别名: 3-[3-(2-methyl-1-piperidinyl)-1-azetidinyl]-6-phenylpyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0764496
• LogD (pH = 7.4): 2.8509486
• Log P: 3.6852083
• 摩尔折射率: 95.5518 cm^3
• 极化性: 37.334896 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.09
• LOG S: -3.08
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3