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

• ChemBase编号: 391681
• 分子式: C21H29ClN2O2S
• 平均质量: 408.98516
• 单一同位素质量: 408.16382686
• SMILES: c1(C(=O)N2CCCCC2)c(cc(cc1)Cl)OC1CCN(CC1)C1CCSC1
• Canonical SMILES: Clc1ccc(c(c1)OC1CCN(CC1)C1CSCC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C21H29ClN2O2S/c22-16-4-5-19(21(25)24-9-2-1-3-10-24)20(14-16)26-18-6-11-23(12-7-18)17-8-13-27-15-17/h4-5,14,17-18H,1-3,6-13,15H2
• InChIKey: KUGSQGTWFOSETQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.15384604
• LogD (pH = 7.4): 1.8343706
• Log P: 3.231577
• 摩尔折射率: 113.5326 cm^3
• 极化性: 43.898067 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 3.16
• LOG S: -4.79
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4