N-[2-(5-methylfuran-2-yl)ethyl]-3-(piperidin-3-yl)benzamide

• ChemBase编号: 689998
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: C(=O)(c1cc(C2CNCCC2)ccc1)NCCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CCNC(=O)c1cccc(c1)C1CCCNC1
• InChI: InChI=1S/C19H24N2O2/c1-14-7-8-18(23-14)9-11-21-19(22)16-5-2-4-15(12-16)17-6-3-10-20-13-17/h2,4-5,7-8,12,17,20H,3,6,9-11,13H2,1H3,(H,21,22)
• InChIKey: YRJMYYJVIPXIJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methylfuran-2-yl)ethyl]-3-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[2-(5-methylfuran-2-yl)ethyl]-3-(piperidin-3-yl)benzamide
• 别名: N-[2-(5-methyl-2-furyl)ethyl]-3-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.008868
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.9413326
• LogD (pH = 7.4): -0.19919048
• Log P: 2.2748218
• 摩尔折射率: 92.3957 cm^3
• 极化性: 34.990253 Å^3
• 极化表面积: 54.27 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: 2
• Log P: 2.83
• LOG S: -3.9
• 极化表面积: 54.27 Å^2
• 可自由旋转的化学键: 5