1-[3-(morpholin-4-yl)propyl]-6-oxo-N-[(1-phenylcyclohexyl)methyl]piperidine-3-carboxamide

• ChemBase编号: 666168
• 分子式: C26H39N3O3
• 平均质量: 441.60616
• 单一同位素质量: 441.29914212
• SMILES: N1(C(=O)CCC(C(=O)NCC2(c3ccccc3)CCCCC2)C1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCC1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C26H39N3O3/c30-24-11-10-22(20-29(24)15-7-14-28-16-18-32-19-17-28)25(31)27-21-26(12-5-2-6-13-26)23-8-3-1-4-9-23/h1,3-4,8-9,22H,2,5-7,10-21H2,(H,27,31)
• InChIKey: SESMMODEEUXTID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.838611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9560812
• LogD (pH = 7.4): 2.2507734
• Log P: 2.3702128
• 摩尔折射率: 126.7575 cm^3
• 极化性: 49.60752 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 3.54
• LOG S: -2.87
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8