(1-{1-[4-methoxy-3-(morpholin-4-yl)benzoyl]piperidin-4-yl}ethyl)dimethylamine

• ChemBase编号: 608532
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C(=O)(N1CCC(C(N(C)C)C)CC1)c1cc(N2CCOCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1N1CCOCC1)C(=O)N1CCC(CC1)C(N(C)C)C
• InChI: InChI=1S/C21H33N3O3/c1-16(22(2)3)17-7-9-24(10-8-17)21(25)18-5-6-20(26-4)19(15-18)23-11-13-27-14-12-23/h5-6,15-17H,7-14H2,1-4H3
• InChIKey: CJPAODSHLUFRJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[4-methoxy-3-(morpholin-4-yl)benzoyl]piperidin-4-yl}ethyl)dimethylamine
• IUPAC传统名: (1-{1-[4-methoxy-3-(morpholin-4-yl)benzoyl]piperidin-4-yl}ethyl)dimethylamine
• 别名: (1-{1-[4-methoxy-3-(4-morpholinyl)benzoyl]-4-piperidinyl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5502819
• LogD (pH = 7.4): -0.61881906
• Log P: 1.9070923
• 摩尔折射率: 109.584 cm^3
• 极化性: 41.519726 Å^3
• 极化表面积: 45.25 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: 4
• 质子供体: 0
• Log P: 1.26
• LOG S: -3.01
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5