3-{1-[2-(4-chloro-2-methylphenoxy)acetyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 510591
• 分子式: C21H29ClN2O4
• 平均质量: 408.91896
• 单一同位素质量: 408.1815851
• SMILES: N1(C(=O)COc2c(cc(cc2)Cl)C)CC(CCC(=O)N2CCOCC2)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)OCC(=O)N1CCCC(C1)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C21H29ClN2O4/c1-16-13-18(22)5-6-19(16)28-15-21(26)24-8-2-3-17(14-24)4-7-20(25)23-9-11-27-12-10-23/h5-6,13,17H,2-4,7-12,14-15H2,1H3
• InChIKey: GAYHJALQNXTLNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(4-chloro-2-methylphenoxy)acetyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-{1-[2-(4-chloro-2-methylphenoxy)acetyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one
• 别名: 4-(3-{1-[(4-chloro-2-methylphenoxy)acetyl]-3-piperidinyl}propanoyl)morpholine

理论计算性质

JChem

• Acid pKa: 16.583689
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2575767
• LogD (pH = 7.4): 2.257577
• Log P: 2.257577
• 摩尔折射率: 108.2385 cm^3
• 极化性: 42.108532 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -2.87
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6