1-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-2-ethylpiperidine

• ChemBase编号: 315311
• 分子式: C20H29ClN2O4S
• 平均质量: 428.97326
• 单一同位素质量: 428.1536561
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)N3C(CC)CCCC3)cc2)Cl)CC1)C
• Canonical SMILES: CCC1CCCCN1C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C20H29ClN2O4S/c1-3-16-6-4-5-11-23(16)20(24)15-7-8-19(18(21)14-15)27-17-9-12-22(13-10-17)28(2,25)26/h7-8,14,16-17H,3-6,9-13H2,1-2H3
• InChIKey: MPEWLIGEGFKERL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-2-ethylpiperidine
• IUPAC传统名: 1-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-2-ethylpiperidine
• 别名: 1-(3-chloro-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzoyl)-2-ethylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2558143
• LogD (pH = 7.4): 2.2558146
• Log P: 2.2558146
• 摩尔折射率: 110.6059 cm^3
• 极化性: 43.580128 Å^3
• 极化表面积: 66.92 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: 5
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.6
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3