(cyclohexylmethyl)({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(oxolan-2-ylmethyl)amine

• ChemBase编号: 505169
• 分子式: C21H40N2O2
• 平均质量: 352.5545
• 单一同位素质量: 352.30897853
• SMILES: N(CC1OCCC1)(CC1CCN(CC1)CCOC)CC1CCCCC1
• Canonical SMILES: COCCN1CCC(CC1)CN(CC1CCCO1)CC1CCCCC1
• InChI: InChI=1S/C21H40N2O2/c1-24-15-13-22-11-9-20(10-12-22)17-23(18-21-8-5-14-25-21)16-19-6-3-2-4-7-19/h19-21H,2-18H2,1H3
• InChIKey: ZZSOHZAJOORULQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclohexylmethyl)({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC传统名: (cyclohexylmethyl)({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(oxolan-2-ylmethyl)amine
• 别名: (cyclohexylmethyl){[1-(2-methoxyethyl)-4-piperidinyl]methyl}(tetrahydro-2-furanylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.5658545
• LogD (pH = 7.4): -1.5944299
• Log P: 3.1634731
• 摩尔折射率: 105.3004 cm^3
• 极化性: 41.66518 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.16
• LOG S: -1.66
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 8