N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)cyclohexanamine

• ChemBase编号: 416274
• 分子式: C21H35N3O
• 平均质量: 345.5221
• 单一同位素质量: 345.27801276
• SMILES: N(Cc1ccncc1)(CC1CCN(CC1)CCOC)C1CCCCC1
• Canonical SMILES: COCCN1CCC(CC1)CN(C1CCCCC1)Cc1ccncc1
• InChI: InChI=1S/C21H35N3O/c1-25-16-15-23-13-9-20(10-14-23)18-24(21-5-3-2-4-6-21)17-19-7-11-22-12-8-19/h7-8,11-12,20-21H,2-6,9-10,13-18H2,1H3
• InChIKey: HYBUFUHAFOVOQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)cyclohexanamine
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)cyclohexanamine
• 别名: N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-(4-pyridinylmethyl)cyclohexanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.7881074
• LogD (pH = 7.4): -1.6430653
• Log P: 2.936672
• 摩尔折射率: 104.7706 cm^3
• 极化性: 41.200947 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.23
• LOG S: -1.33
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7