({4-[(1-cyclohexanecarbonylpiperidin-3-yl)methoxy]phenyl}methyl)(methyl)[2-(pyridin-2-yl)ethyl]amine

• ChemBase编号: 734748
• 分子式: C28H39N3O2
• 平均质量: 449.62816
• 单一同位素质量: 449.3042275
• SMILES: N1(C(=O)C2CCCCC2)CC(COc2ccc(CN(CCc3ncccc3)C)cc2)CCC1
• Canonical SMILES: CN(Cc1ccc(cc1)OCC1CCCN(C1)C(=O)C1CCCCC1)CCc1ccccn1
• InChI: InChI=1S/C28H39N3O2/c1-30(19-16-26-11-5-6-17-29-26)20-23-12-14-27(15-13-23)33-22-24-8-7-18-31(21-24)28(32)25-9-3-2-4-10-25/h5-6,11-15,17,24-25H,2-4,7-10,16,18-22H2,1H3
• InChIKey: RKQDYHKGJJSOCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[(1-cyclohexanecarbonylpiperidin-3-yl)methoxy]phenyl}methyl)(methyl)[2-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: ({4-[(1-cyclohexanecarbonylpiperidin-3-yl)methoxy]phenyl}methyl)(methyl)[2-(pyridin-2-yl)ethyl]amine
• 别名: (4-{[1-(cyclohexylcarbonyl)-3-piperidinyl]methoxy}benzyl)methyl[2-(2-pyridinyl)ethyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2936833
• LogD (pH = 7.4): 2.9352849
• Log P: 4.451617
• 摩尔折射率: 133.3405 cm^3
• 极化性: 52.219208 Å^3
• 极化表面积: 45.67 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: 3.8
• LOG S: -5.03
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9