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

• ChemBase编号: 496933
• 分子式: C22H29ClN2O5
• 平均质量: 436.92906
• 单一同位素质量: 436.17649972
• SMILES: N1(C(=O)CCC(=O)OC)CCC(Oc2c(cc(C(=O)NC3CCCC3)cc2)Cl)CC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1
• InChI: InChI=1S/C22H29ClN2O5/c1-29-21(27)9-8-20(26)25-12-10-17(11-13-25)30-19-7-6-15(14-18(19)23)22(28)24-16-4-2-3-5-16/h6-7,14,16-17H,2-5,8-13H2,1H3,(H,24,28)
• InChIKey: OYADEQILIZAWIV-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}-4-oxobutanoate
• IUPAC传统名: methyl 4-{4-[2-chloro-4-(cyclopentylcarbamoyl)phenoxy]piperidin-1-yl}-4-oxobutanoate
• 别名: methyl 4-(4-{2-chloro-4-[(cyclopentylamino)carbonyl]phenoxy}-1-piperidinyl)-4-oxobutanoate

理论计算性质

JChem

• Acid pKa: 14.789038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0730944
• LogD (pH = 7.4): 2.0730946
• Log P: 2.0730946
• 摩尔折射率: 113.099 cm^3
• 极化性: 43.946384 Å^3
• 极化表面积: 84.94 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: 5
• 质子供体: 1
• Log P: 2.61
• LOG S: -5.93
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7