(1-methoxypropan-2-yl)({[1-(morpholin-4-yl)cyclohexyl]methyl})amine

• ChemBase编号: 853977
• 分子式: C15H30N2O2
• 平均质量: 270.4109
• 单一同位素质量: 270.23072821
• SMILES: N1(C2(CNC(COC)C)CCCCC2)CCOCC1
• Canonical SMILES: COCC(NCC1(CCCCC1)N1CCOCC1)C
• InChI: InChI=1S/C15H30N2O2/c1-14(12-18-2)16-13-15(6-4-3-5-7-15)17-8-10-19-11-9-17/h14,16H,3-13H2,1-2H3
• InChIKey: LSUSEXQABXELOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methoxypropan-2-yl)({[1-(morpholin-4-yl)cyclohexyl]methyl})amine
• IUPAC传统名: (1-methoxypropan-2-yl)({[1-(morpholin-4-yl)cyclohexyl]methyl})amine
• 别名: (2-methoxy-1-methylethyl)[(1-morpholin-4-ylcyclohexyl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8947227
• LogD (pH = 7.4): -0.67310905
• Log P: 1.6999043
• 摩尔折射率: 78.1531 cm^3
• 极化性: 31.33649 Å^3
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -2.17
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 6