3-chloro-N-(2-methoxyethyl)-4-{[1-(thiolan-3-yl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 418722
• 分子式: C19H27ClN2O3S
• 平均质量: 398.94728
• 单一同位素质量: 398.14309141
• SMILES: N1(CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1)C1CCSC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C1CSCC1
• InChI: InChI=1S/C19H27ClN2O3S/c1-24-10-7-21-19(23)14-2-3-18(17(20)12-14)25-16-4-8-22(9-5-16)15-6-11-26-13-15/h2-3,12,15-16H,4-11,13H2,1H3,(H,21,23)
• InChIKey: FHGKMESMFHOWMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-(2-methoxyethyl)-4-{[1-(thiolan-3-yl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-chloro-N-(2-methoxyethyl)-4-{[1-(thiolan-3-yl)piperidin-4-yl]oxy}benzamide
• 别名: 3-chloro-N-(2-methoxyethyl)-4-{[1-(tetrahydro-3-thienyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.659843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.97640276
• LogD (pH = 7.4): 0.69912976
• Log P: 2.1105592
• 摩尔折射率: 107.5374 cm^3
• 极化性: 41.668507 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -4.75
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6