1-ethyl-N-[3-(furan-2-amido)-4-methoxyphenyl]-3-methylpiperidine-3-carboxamide

• ChemBase编号: 697815
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: C1(C(=O)Nc2cc(NC(=O)c3occc3)c(cc2)OC)(CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)Nc1ccc(c(c1)NC(=O)c1ccco1)OC
• InChI: InChI=1S/C21H27N3O4/c1-4-24-11-6-10-21(2,14-24)20(26)22-15-8-9-17(27-3)16(13-15)23-19(25)18-7-5-12-28-18/h5,7-9,12-13H,4,6,10-11,14H2,1-3H3,(H,22,26)(H,23,25)
• InChIKey: ALCKRSJQLQBYBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[3-(furan-2-amido)-4-methoxyphenyl]-3-methylpiperidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-[3-(furan-2-amido)-4-methoxyphenyl]-3-methylpiperidine-3-carboxamide
• 别名: 1-ethyl-N-[3-(2-furoylamino)-4-methoxyphenyl]-3-methylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.921578
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6400017
• LogD (pH = 7.4): 0.593255
• Log P: 2.571038
• 摩尔折射率: 110.1305 cm^3
• 极化性: 40.909786 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.34
• LOG S: -4.01
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 6