N-[(5-chlorothiophen-2-yl)methyl]-2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzamide

• ChemBase编号: 392570
• 分子式: C23H29ClN2O3S
• 平均质量: 449.00596
• 单一同位素质量: 448.15874148
• SMILES: c1(C(=O)NCc2sc(cc2)Cl)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1ccc(s1)Cl)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H29ClN2O3S/c1-28-18-6-8-21(20(14-18)23(27)25-15-19-7-9-22(24)30-19)29-17-10-12-26(13-11-17)16-4-2-3-5-16/h6-9,14,16-17H,2-5,10-13,15H2,1H3,(H,25,27)
• InChIKey: WOPGFOSHOJULQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chlorothiophen-2-yl)methyl]-2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzamide
• IUPAC传统名: N-[(5-chlorothiophen-2-yl)methyl]-2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzamide
• 别名: N-[(5-chloro-2-thienyl)methyl]-2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.547165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1481844
• LogD (pH = 7.4): 2.4685571
• Log P: 4.521123
• 摩尔折射率: 120.291 cm^3
• 极化性: 46.871403 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: 4.66
• LOG S: -6.3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6