2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[2-(methylsulfanyl)ethyl]benzamide

• ChemBase编号: 557668
• 分子式: C21H32N2O3S
• 平均质量: 392.55538
• 单一同位素质量: 392.21336389
• SMILES: c1(c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC)C(=O)NCCSC
• Canonical SMILES: CSCCNC(=O)c1cc(OC)ccc1OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H32N2O3S/c1-25-18-7-8-20(19(15-18)21(24)22-11-14-27-2)26-17-9-12-23(13-10-17)16-5-3-4-6-16/h7-8,15-17H,3-6,9-14H2,1-2H3,(H,22,24)
• InChIKey: VJWVOCMUZBXRIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[2-(methylsulfanyl)ethyl]benzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[2-(methylsulfanyl)ethyl]benzamide
• 别名: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxy-N-[2-(methylthio)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.717275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46688575
• LogD (pH = 7.4): 0.8533663
• Log P: 2.9060967
• 摩尔折射率: 111.9497 cm^3
• 极化性: 43.42454 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.95
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6