(1r,4r)-N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-4-methylcyclohexane-1-carboxamide

• ChemBase编号: 602841
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(Cc2occc2)CC(CNC(=O)[C@@H]2CC[C@H](CC2)C)CCC1
• Canonical SMILES: C[C@@H]1CC[C@H](CC1)C(=O)NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C19H30N2O2/c1-15-6-8-17(9-7-15)19(22)20-12-16-4-2-10-21(13-16)14-18-5-3-11-23-18/h3,5,11,15-17H,2,4,6-10,12-14H2,1H3,(H,20,22)/t15-,16?,17-
• InChIKey: OOFMDBCRTDMDJW-XUWMOKQASA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-4-methylcyclohexane-1-carboxamide
• IUPAC传统名: (1r,4r)-N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-4-methylcyclohexane-1-carboxamide
• 别名: trans-N-{[1-(2-furylmethyl)piperidin-3-yl]methyl}-4-methylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.653644
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.13937894
• LogD (pH = 7.4): 1.9070354
• Log P: 2.9075923
• 摩尔折射率: 92.2872 cm^3
• 极化性: 36.08901 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.02
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5