4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-[3-(methylsulfanyl)propyl]benzamide

• ChemBase编号: 757338
• 分子式: C22H34N2O3S
• 平均质量: 406.58196
• 单一同位素质量: 406.22901396
• SMILES: N1(CCC(Oc2c(cc(C(=O)NCCCSC)cc2)OC)CC1)C1CCCC1
• Canonical SMILES: CSCCCNC(=O)c1ccc(c(c1)OC)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H34N2O3S/c1-26-21-16-17(22(25)23-12-5-15-28-2)8-9-20(21)27-19-10-13-24(14-11-19)18-6-3-4-7-18/h8-9,16,18-19H,3-7,10-15H2,1-2H3,(H,23,25)
• InChIKey: VRQWAFCVLDDPJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-[3-(methylsulfanyl)propyl]benzamide
• IUPAC传统名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-[3-(methylsulfanyl)propyl]benzamide
• 别名: 4-[(1-cyclopentyl-4-piperidinyl)oxy]-3-methoxy-N-[3-(methylthio)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.704684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24095722
• LogD (pH = 7.4): 1.1056601
• Log P: 3.121964
• 摩尔折射率: 116.6611 cm^3
• 极化性: 45.264877 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -5.51
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7