4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-[(3-methylthiophen-2-yl)methyl]piperidine

• ChemBase编号: 751863
• 分子式: C23H29ClN2O2S
• 平均质量: 433.00656
• 单一同位素质量: 432.16382686
• SMILES: c1(C(=O)N2CCCCC2)c(cc(cc1)Cl)OC1CCN(Cc2c(ccs2)C)CC1
• Canonical SMILES: Clc1ccc(c(c1)OC1CCN(CC1)Cc1sccc1C)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H29ClN2O2S/c1-17-9-14-29-22(17)16-25-12-7-19(8-13-25)28-21-15-18(24)5-6-20(21)23(27)26-10-3-2-4-11-26/h5-6,9,14-15,19H,2-4,7-8,10-13,16H2,1H3
• InChIKey: JRURLTOSBPCRAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-[(3-methylthiophen-2-yl)methyl]piperidine
• IUPAC传统名: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-[(3-methylthiophen-2-yl)methyl]piperidine
• 别名: 4-[5-chloro-2-(1-piperidinylcarbonyl)phenoxy]-1-[(3-methyl-2-thienyl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6991948
• LogD (pH = 7.4): 3.3952575
• Log P: 4.7455597
• 摩尔折射率: 120.3346 cm^3
• 极化性: 46.045208 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.72
• LOG S: -5.31
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5