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

• ChemBase编号: 853222
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: c1(C(=O)N(CC2CN(C3CCCCC3)CCC2)Cc2cnccc2)c(occ1)C
• Canonical SMILES: Cc1occc1C(=O)N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C24H33N3O2/c1-19-23(11-14-29-19)24(28)27(16-20-7-5-12-25-15-20)18-21-8-6-13-26(17-21)22-9-3-2-4-10-22/h5,7,11-12,14-15,21-22H,2-4,6,8-10,13,16-18H2,1H3
• InChIKey: WQCDWBKBEGPIJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.07443323
• LogD (pH = 7.4): 0.93521374
• Log P: 3.44608
• 摩尔折射率: 116.2331 cm^3
• 极化性: 44.495773 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 3.42
• LOG S: -3.76
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6