(cyclopropylmethyl)({[1-(morpholin-4-yl)cycloheptyl]methyl})amine

• ChemBase编号: 367770
• 分子式: C16H30N2O
• 平均质量: 266.4222
• 单一同位素质量: 266.23581359
• SMILES: N1(C2(CNCC3CC3)CCCCCC2)CCOCC1
• Canonical SMILES: C1CCCC(CC1)(CNCC1CC1)N1CCOCC1
• InChI: InChI=1S/C16H30N2O/c1-2-4-8-16(7-3-1,14-17-13-15-5-6-15)18-9-11-19-12-10-18/h15,17H,1-14H2
• InChIKey: YMNRPYIWZRSHSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclopropylmethyl)({[1-(morpholin-4-yl)cycloheptyl]methyl})amine
• IUPAC传统名: (cyclopropylmethyl)({[1-(morpholin-4-yl)cycloheptyl]methyl})amine
• 别名: (cyclopropylmethyl){[1-(4-morpholinyl)cycloheptyl]methyl}amine

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.2260128
• LogD (pH = 7.4): -0.3634304
• Log P: 2.5554507
• 摩尔折射率: 79.2338 cm^3
• 极化性: 31.767368 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 3.42
• LOG S: -3.06
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3