1-{1-[(4-methanesulfonylphenyl)methyl]azetidin-3-yl}-2-methylpiperidine

• ChemBase编号: 347469
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: S(=O)(=O)(c1ccc(CN2CC(N3C(C)CCCC3)C2)cc1)C
• Canonical SMILES: CC1CCCCN1C1CN(C1)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C17H26N2O2S/c1-14-5-3-4-10-19(14)16-12-18(13-16)11-15-6-8-17(9-7-15)22(2,20)21/h6-9,14,16H,3-5,10-13H2,1-2H3
• InChIKey: XKNGNJSDGZSVSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-methanesulfonylphenyl)methyl]azetidin-3-yl}-2-methylpiperidine
• IUPAC传统名: 1-{1-[(4-methanesulfonylphenyl)methyl]azetidin-3-yl}-2-methylpiperidine
• 别名: 2-methyl-1-{1-[4-(methylsulfonyl)benzyl]azetidin-3-yl}piperidine

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.017769523
• LogD (pH = 7.4): 1.6001278
• Log P: 1.9287789
• 摩尔折射率: 90.8854 cm^3
• 极化性: 36.311375 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 2.03
• LOG S: -2.28
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4