3-{1-[3-(2-chlorophenyl)propanoyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 623367
• 分子式: C21H29ClN2O3
• 平均质量: 392.91956
• 单一同位素质量: 392.18667048
• SMILES: N1(C(=O)CCc2c(Cl)cccc2)CC(CCC(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCC(=O)N1CCOCC1)CCc1ccccc1Cl
• InChI: InChI=1S/C21H29ClN2O3/c22-19-6-2-1-5-18(19)8-10-21(26)24-11-3-4-17(16-24)7-9-20(25)23-12-14-27-15-13-23/h1-2,5-6,17H,3-4,7-16H2
• InChIKey: NWOGZTOMVWXMKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.50616
• LogD (pH = 7.4): 2.5061605
• Log P: 2.5061605
• 摩尔折射率: 106.5581 cm^3
• 极化性: 41.48657 Å^3
• 极化表面积: 49.85 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.06
• 极化表面积: 49.85 Å^2