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

• ChemBase编号: 581915
• 分子式: C21H37N3O4
• 平均质量: 395.53618
• 单一同位素质量: 395.27840668
• SMILES: C1(C(=O)N(CCC2CCOCC2)C)CN(C(=O)CC1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)N(CCC1CCOCC1)C
• InChI: InChI=1S/C21H37N3O4/c1-22(10-5-18-6-13-27-14-7-18)21(26)19-3-4-20(25)24(17-19)9-2-8-23-11-15-28-16-12-23/h18-19H,2-17H2,1H3
• InChIKey: UNBWXSBHKZPRKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6579292
• LogD (pH = 7.4): -0.36323693
• Log P: -0.24379748
• 摩尔折射率: 109.3876 cm^3
• 极化性: 42.5725 Å^3
• 极化表面积: 62.32 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: 0.49
• LOG S: 0.47
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 8