2-(4-chloro-2-methylphenoxy)-1-{4-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 567772
• 分子式: C22H31ClN2O3
• 平均质量: 406.94614
• 单一同位素质量: 406.20232054
• SMILES: C(=O)(N1CCC(CCC(=O)N2CCCC2)CC1)C(Oc1c(cc(cc1)Cl)C)C
• Canonical SMILES: Clc1ccc(c(c1)C)OC(C(=O)N1CCC(CC1)CCC(=O)N1CCCC1)C
• InChI: InChI=1S/C22H31ClN2O3/c1-16-15-19(23)6-7-20(16)28-17(2)22(27)25-13-9-18(10-14-25)5-8-21(26)24-11-3-4-12-24/h6-7,15,17-18H,3-5,8-14H2,1-2H3
• InChIKey: PLZWGPNCDHUXCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-methylphenoxy)-1-{4-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 2-(4-chloro-2-methylphenoxy)-1-{4-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidin-1-yl}propan-1-one
• 别名: 1-[2-(4-chloro-2-methylphenoxy)propanoyl]-4-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

理论计算性质

Provided by Chembridge

• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.36

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 17.29211
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3726852
• LogD (pH = 7.4): 3.3726854
• Log P: 3.3726854
• 摩尔折射率: 111.2759 cm^3
• 极化性: 43.22682 Å^3
• 极化表面积: 49.85 Å^2