N-benzyl-1-(3,5-dimethylfuran-2-carbonyl)-N-methylpiperidin-3-amine

• ChemBase编号: 615986
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: c1(C(=O)N2CC(N(Cc3ccccc3)C)CCC2)c(cc(o1)C)C
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1oc(cc1C)C)Cc1ccccc1
• InChI: InChI=1S/C20H26N2O2/c1-15-12-16(2)24-19(15)20(23)22-11-7-10-18(14-22)21(3)13-17-8-5-4-6-9-17/h4-6,8-9,12,18H,7,10-11,13-14H2,1-3H3
• InChIKey: CKLGVBGVSOJRLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-(3,5-dimethylfuran-2-carbonyl)-N-methylpiperidin-3-amine
• IUPAC传统名: N-benzyl-1-(3,5-dimethylfuran-2-carbonyl)-N-methylpiperidin-3-amine
• 别名: N-benzyl-1-(3,5-dimethyl-2-furoyl)-N-methyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.19880947
• LogD (pH = 7.4): 1.8911198
• Log P: 3.2531497
• 摩尔折射率: 97.3545 cm^3
• 极化性: 36.84133 Å^3
• 极化表面积: 36.69 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: 0
• Log P: 3.73
• LOG S: -3.05
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4