(1s,4s)-4-({2-[(4-methoxyphenyl)methyl]morpholin-4-yl}methyl)cyclohexan-1-amine

• ChemBase编号: 341129
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(CC(OCC1)Cc1ccc(cc1)OC)C[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: COc1ccc(cc1)CC1OCCN(C1)C[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C19H30N2O2/c1-22-18-8-4-15(5-9-18)12-19-14-21(10-11-23-19)13-16-2-6-17(20)7-3-16/h4-5,8-9,16-17,19H,2-3,6-7,10-14,20H2,1H3/t16-,17+,19?
• InChIKey: RBKRWNGWHCKOSR-JJTKIYQPSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-({2-[(4-methoxyphenyl)methyl]morpholin-4-yl}methyl)cyclohexan-1-amine
• IUPAC传统名: (1s,4s)-4-({2-[(4-methoxyphenyl)methyl]morpholin-4-yl}methyl)cyclohexan-1-amine
• 别名: (cis-4-{[2-(4-methoxybenzyl)-4-morpholinyl]methyl}cyclohexyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2494047
• LogD (pH = 7.4): -1.193315
• Log P: 2.5075822
• 摩尔折射率: 93.6356 cm^3
• 极化性: 37.161983 Å^3
• 极化表面积: 47.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -2.49
• 极化表面积: 47.72 Å^2
• 可自由旋转的化学键: 5