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

• ChemBase编号: 715266
• 分子式: C20H35N3O4
• 平均质量: 381.5096
• 单一同位素质量: 381.26275662
• SMILES: N1(C(=O)CCC(C(=O)NCC2(O)CCCCC2)C1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCC1(O)CCCCC1
• InChI: InChI=1S/C20H35N3O4/c24-18-6-5-17(19(25)21-16-20(26)7-2-1-3-8-20)15-23(18)10-4-9-22-11-13-27-14-12-22/h17,26H,1-16H2,(H,21,25)
• InChIKey: GWTVCLSVPBPEEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.379512
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6370697
• LogD (pH = 7.4): -0.34237757
• Log P: -0.2229381
• 摩尔折射率: 103.7155 cm^3
• 极化性: 40.665775 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.02
• LOG S: -1.25
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 7