1-(cyclohexylmethyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 542100
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2oc(cc2)C)C)C1)CC1CCCCC1
• Canonical SMILES: O=C(N(Cc1ccc(o1)C)C)C1CCC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C20H30N2O3/c1-15-8-10-18(25-15)14-21(2)20(24)17-9-11-19(23)22(13-17)12-16-6-4-3-5-7-16/h8,10,16-17H,3-7,9,11-14H2,1-2H3
• InChIKey: XJOKJTPHTPBOFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-methyl-N-[(5-methyl-2-furyl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.206261
• LogD (pH = 7.4): 2.2062612
• Log P: 2.2062612
• 摩尔折射率: 97.3553 cm^3
• 极化性: 37.547493 Å^3
• 极化表面积: 53.76 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: 0
• Log P: 3.22
• LOG S: -3.04
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5