4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[2-(methylsulfanyl)ethyl]benzamide

• ChemBase编号: 382475
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCCSC)cc1)C1CC1
• Canonical SMILES: CSCCNC(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C19H26N2O3S/c1-25-13-10-20-18(22)14-4-6-16(7-5-14)24-17-8-11-21(12-9-17)19(23)15-2-3-15/h4-7,15,17H,2-3,8-13H2,1H3,(H,20,22)
• InChIKey: BBQXJPDHUGJIAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[2-(methylsulfanyl)ethyl]benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[2-(methylsulfanyl)ethyl]benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-[2-(methylthio)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.052963
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7157563
• LogD (pH = 7.4): 1.7157568
• Log P: 1.7157568
• 摩尔折射率: 100.7437 cm^3
• 极化性: 38.755478 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 0.9
• LOG S: -4.8
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6