N-[1-(cyclohexylmethyl)piperidin-3-yl]-2,5-dimethylfuran-3-carboxamide

• ChemBase编号: 680976
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: c1(C(=O)NC2CN(CC3CCCCC3)CCC2)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)NC1CCCN(C1)CC1CCCCC1)C
• InChI: InChI=1S/C19H30N2O2/c1-14-11-18(15(2)23-14)19(22)20-17-9-6-10-21(13-17)12-16-7-4-3-5-8-16/h11,16-17H,3-10,12-13H2,1-2H3,(H,20,22)
• InChIKey: KLAHJGGAOXQPGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-2,5-dimethylfuran-3-carboxamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-2,5-dimethylfuran-3-carboxamide
• 别名: N-[1-(cyclohexylmethyl)-3-piperidinyl]-2,5-dimethyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.698698
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.0204078
• LogD (pH = 7.4): 1.5683832
• Log P: 3.1854227
• 摩尔折射率: 93.8212 cm^3
• 极化性: 35.726418 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.19
• LOG S: -4.4
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 4