N-cyclohexyl-3-({[(2,2-dimethyloxan-4-yl)methyl]amino}methyl)-N-methylpyridin-2-amine

• ChemBase编号: 354720
• 分子式: C21H35N3O
• 平均质量: 345.5221
• 单一同位素质量: 345.27801276
• SMILES: c1(N(C2CCCCC2)C)c(CNCC2CC(OCC2)(C)C)cccn1
• Canonical SMILES: CN(c1ncccc1CNCC1CCOC(C1)(C)C)C1CCCCC1
• InChI: InChI=1S/C21H35N3O/c1-21(2)14-17(11-13-25-21)15-22-16-18-8-7-12-23-20(18)24(3)19-9-5-4-6-10-19/h7-8,12,17,19,22H,4-6,9-11,13-16H2,1-3H3
• InChIKey: RPMDOCDBPZXXIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-({[(2,2-dimethyloxan-4-yl)methyl]amino}methyl)-N-methylpyridin-2-amine
• IUPAC传统名: N-cyclohexyl-3-({[(2,2-dimethyloxan-4-yl)methyl]amino}methyl)-N-methylpyridin-2-amine
• 别名: N-cyclohexyl-3-({[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]amino}methyl)-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7292642
• LogD (pH = 7.4): 1.9253602
• Log P: 3.9346328
• 摩尔折射率: 105.2559 cm^3
• 极化性: 40.80513 Å^3
• 极化表面积: 37.39 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: 3
• 质子供体: 1
• Log P: 4.05
• LOG S: -4.16
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 6