N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 764695
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: C1(C(=O)N(Cc2ncc(cc2)CC)C)CN(C(=O)CC1)CCCN1CCOCC1
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)C1CCC(=O)N(C1)CCCN1CCOCC1)C
• InChI: InChI=1S/C22H34N4O3/c1-3-18-5-7-20(23-15-18)17-24(2)22(28)19-6-8-21(27)26(16-19)10-4-9-25-11-13-29-14-12-25/h5,7,15,19H,3-4,6,8-14,16-17H2,1-2H3
• InChIKey: HQLDOLZJBJTBMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[(5-ethyl-2-pyridinyl)methyl]-N-methyl-1-[3-(4-morpholinyl)propyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.94893456
• LogD (pH = 7.4): 0.39397046
• Log P: 0.51406336
• 摩尔折射率: 112.9918 cm^3
• 极化性: 43.842064 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.97
• LOG S: -0.53
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7