N-[(1-cyclohexylpiperidin-3-yl)methyl]-5-(methoxymethyl)-N-(pyridin-3-ylmethyl)furan-2-carboxamide

• ChemBase编号: 361420
• 分子式: C25H35N3O3
• 平均质量: 425.5637
• 单一同位素质量: 425.267842
• SMILES: c1(C(=O)N(CC2CN(C3CCCCC3)CCC2)Cc2cnccc2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C25H35N3O3/c1-30-19-23-11-12-24(31-23)25(29)28(16-20-7-5-13-26-15-20)18-21-8-6-14-27(17-21)22-9-3-2-4-10-22/h5,7,11-13,15,21-22H,2-4,6,8-10,14,16-19H2,1H3
• InChIKey: CGCMNRFEQMRLST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-5-(methoxymethyl)-N-(pyridin-3-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-5-(methoxymethyl)-N-(pyridin-3-ylmethyl)furan-2-carboxamide
• 别名: N-[(1-cyclohexyl-3-piperidinyl)methyl]-5-(methoxymethyl)-N-(3-pyridinylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.55254227
• LogD (pH = 7.4): 0.49982554
• Log P: 2.9622977
• 摩尔折射率: 122.4055 cm^3
• 极化性: 47.10421 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.4
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7