3-{1-[3-(dimethylamino)benzoyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 595356
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)CC(CCC(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCCN(C1)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C21H31N3O3/c1-22(2)19-7-3-6-18(15-19)21(26)24-10-4-5-17(16-24)8-9-20(25)23-11-13-27-14-12-23/h3,6-7,15,17H,4-5,8-14,16H2,1-2H3
• InChIKey: RIZBYPYWGALJIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(dimethylamino)benzoyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-{1-[3-(dimethylamino)benzoyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one
• 别名: N,N-dimethyl-3-({3-[3-(4-morpholinyl)-3-oxopropyl]-1-piperidinyl}carbonyl)aniline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5781245
• LogD (pH = 7.4): 1.585333
• Log P: 1.5854257
• 摩尔折射率: 107.5295 cm^3
• 极化性: 40.53208 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.56
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4