1-[2-(morpholin-4-yl)ethyl]-6-oxo-N-[(1-phenylcyclohexyl)methyl]piperidine-3-carboxamide

• ChemBase编号: 405316
• 分子式: C25H37N3O3
• 平均质量: 427.57958
• 单一同位素质量: 427.28349206
• SMILES: N1(C(=O)CCC(C(=O)NCC2(c3ccccc3)CCCCC2)C1)CCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)NCC1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C25H37N3O3/c29-23-10-9-21(19-28(23)14-13-27-15-17-31-18-16-27)24(30)26-20-25(11-5-2-6-12-25)22-7-3-1-4-8-22/h1,3-4,7-8,21H,2,5-6,9-20H2,(H,26,30)
• InChIKey: YOYDBZJSKWNDKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.869495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4303979
• LogD (pH = 7.4): 2.2756052
• Log P: 2.310253
• 摩尔折射率: 121.8921 cm^3
• 极化性: 47.766014 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -2.53
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7