N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}-3-(piperidin-3-yl)benzamide

• ChemBase编号: 563203
• 分子式: C20H31N3OS
• 平均质量: 361.54464
• 单一同位素质量: 361.21878363
• SMILES: C(=O)(NC1CCN(CC1)CCSC)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: CSCCN1CCC(CC1)NC(=O)c1cccc(c1)C1CCCNC1
• InChI: InChI=1S/C20H31N3OS/c1-25-13-12-23-10-7-19(8-11-23)22-20(24)17-5-2-4-16(14-17)18-6-3-9-21-15-18/h2,4-5,14,18-19,21H,3,6-13,15H2,1H3,(H,22,24)
• InChIKey: PZFYMDBAKYJORG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}-3-(piperidin-3-yl)benzamide
• IUPAC传统名: N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}-3-(piperidin-3-yl)benzamide
• 别名: N-{1-[2-(methylthio)ethyl]piperidin-4-yl}-3-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.102282
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.190215
• LogD (pH = 7.4): -1.741929
• Log P: 2.049756
• 摩尔折射率: 107.9541 cm^3
• 极化性: 41.684338 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.69
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6