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

• ChemBase编号: 449985
• 分子式: C25H31ClN2O3
• 平均质量: 442.97824
• 单一同位素质量: 442.20232054
• SMILES: c1(C(=O)NCc2ccc(Cl)cc2)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1ccc(cc1)Cl)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H31ClN2O3/c1-30-22-10-11-24(31-21-12-14-28(15-13-21)20-4-2-3-5-20)23(16-22)25(29)27-17-18-6-8-19(26)9-7-18/h6-11,16,20-21H,2-5,12-15,17H2,1H3,(H,27,29)
• InChIKey: MYMZJDPOTNJNMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6909
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0693005
• LogD (pH = 7.4): 2.3896554
• Log P: 4.4422455
• 摩尔折射率: 124.2412 cm^3
• 极化性: 48.134445 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: 4.97
• LOG S: -6.21
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6