methyl 4-{4-[2-chloro-4-(cyclopentylcarbamoyl)phenoxy]piperidin-1-yl}pentanoate

• ChemBase编号: 398251
• 分子式: C23H33ClN2O4
• 平均质量: 436.97212
• 单一同位素质量: 436.21288523
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)C(CCC(=O)OC)C)cc1)Cl)NC1CCCC1
• Canonical SMILES: COC(=O)CCC(N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C23H33ClN2O4/c1-16(7-10-22(27)29-2)26-13-11-19(12-14-26)30-21-9-8-17(15-20(21)24)23(28)25-18-5-3-4-6-18/h8-9,15-16,18-19H,3-7,10-14H2,1-2H3,(H,25,28)
• InChIKey: SCOWBGZVQGOZOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[2-chloro-4-(cyclopentylcarbamoyl)phenoxy]piperidin-1-yl}pentanoate
• IUPAC传统名: methyl 4-{4-[2-chloro-4-(cyclopentylcarbamoyl)phenoxy]piperidin-1-yl}pentanoate
• 别名: methyl 4-(4-{2-chloro-4-[(cyclopentylamino)carbonyl]phenoxy}-1-piperidinyl)pentanoate

理论计算性质

JChem

• Acid pKa: 14.789039
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.68919003
• LogD (pH = 7.4): 2.458363
• Log P: 3.4415698
• 摩尔折射率: 117.8923 cm^3
• 极化性: 46.04734 Å^3
• 极化表面积: 67.87 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: 5
• 质子供体: 1
• Log P: 4.09
• LOG S: -5.7
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8