N-[3-(2-methoxyphenyl)propyl]-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 680474
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: N1(C(=O)CCC(C(=O)NCCCc2c(OC)cccc2)C1)CCN1CCOCC1
• Canonical SMILES: COc1ccccc1CCCNC(=O)C1CCC(=O)N(C1)CCN1CCOCC1
• InChI: InChI=1S/C22H33N3O4/c1-28-20-7-3-2-5-18(20)6-4-10-23-22(27)19-8-9-21(26)25(17-19)12-11-24-13-15-29-16-14-24/h2-3,5,7,19H,4,6,8-17H2,1H3,(H,23,27)
• InChIKey: JIOAYGRCAIZHGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-methoxyphenyl)propyl]-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[3-(2-methoxyphenyl)propyl]-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[3-(2-methoxyphenyl)propyl]-1-[2-(4-morpholinyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.69619
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.10434153
• LogD (pH = 7.4): 0.9495488
• Log P: 0.98419666
• 摩尔折射率: 112.0858 cm^3
• 极化性: 43.657104 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 1.47
• LOG S: -1.69
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8