N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(morpholin-4-yl)propanamide

• ChemBase编号: 603294
• 分子式: C23H37N3O3
• 平均质量: 403.55818
• 单一同位素质量: 403.28349206
• SMILES: C(=O)(CCN1CCOCC1)N(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)CCN1CCOCC1)C
• InChI: InChI=1S/C23H37N3O3/c1-24(23(27)10-13-25-14-16-29-17-15-25)18-21-4-3-11-26(19-21)12-9-20-5-7-22(28-2)8-6-20/h5-8,21H,3-4,9-19H2,1-2H3
• InChIKey: CPIZSCGLBYMWTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(morpholin-4-yl)propanamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(morpholin-4-yl)propanamide
• 别名: N-({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-3-(4-morpholinyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.2877522
• LogD (pH = 7.4): -0.25456533
• Log P: 1.7115012
• 摩尔折射率: 117.4633 cm^3
• 极化性: 45.72916 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.41
• LOG S: -0.66
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 8