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

• ChemBase编号: 700748
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: c1(C(=O)N(CC2CN(C3CCCCC3)CCC2)Cc2cnccc2)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C24H33N3O3/c1-29-23-12-11-22(30-23)24(28)27(16-19-7-5-13-25-15-19)18-20-8-6-14-26(17-20)21-9-3-2-4-10-21/h5,7,11-13,15,20-21H,2-4,6,8-10,14,16-18H2,1H3
• InChIKey: KGJSWGIDPUVIMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-5-methoxy-N-(pyridin-3-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-5-methoxy-N-(pyridin-3-ylmethyl)furan-2-carboxamide
• 别名: N-[(1-cyclohexyl-3-piperidinyl)methyl]-5-methoxy-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): -0.4181204
• LogD (pH = 7.4): 0.62399584
• Log P: 3.0981395
• 摩尔折射率: 116.6774 cm^3
• 极化性: 45.25643 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.44
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6