N-[(1-phenylcyclohexyl)methyl]morpholine-2-carboxamide

• ChemBase编号: 322987
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: C(=O)(C1OCCNC1)NCC1(c2ccccc2)CCCCC1
• Canonical SMILES: O=C(C1CNCCO1)NCC1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C18H26N2O2/c21-17(16-13-19-11-12-22-16)20-14-18(9-5-2-6-10-18)15-7-3-1-4-8-15/h1,3-4,7-8,16,19H,2,5-6,9-14H2,(H,20,21)
• InChIKey: SALCYNUNFNTGKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-phenylcyclohexyl)methyl]morpholine-2-carboxamide
• IUPAC传统名: N-[(1-phenylcyclohexyl)methyl]morpholine-2-carboxamide
• 别名: N-[(1-phenylcyclohexyl)methyl]morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.460997
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.12771466
• LogD (pH = 7.4): 1.8241903
• Log P: 2.3213823
• 摩尔折射率: 86.5548 cm^3
• 极化性: 34.395546 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.12
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4