1-{2-[(2-methyl-1-benzofuran-5-yl)formamido]ethyl}piperidine-3-carboxamide

• ChemBase编号: 694708
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c12cc(oc1ccc(C(=O)NCCN1CC(C(=O)N)CCC1)c2)C
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C18H23N3O3/c1-12-9-15-10-13(4-5-16(15)24-12)18(23)20-6-8-21-7-2-3-14(11-21)17(19)22/h4-5,9-10,14H,2-3,6-8,11H2,1H3,(H2,19,22)(H,20,23)
• InChIKey: FPFITUKXBANLLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2-methyl-1-benzofuran-5-yl)formamido]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{2-[(2-methyl-1-benzofuran-5-yl)formamido]ethyl}piperidine-3-carboxamide
• 别名: 1-(2-{[(2-methyl-1-benzofuran-5-yl)carbonyl]amino}ethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.784289
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.789101
• LogD (pH = 7.4): -0.014967053
• Log P: 0.8469669
• 摩尔折射率: 92.0931 cm^3
• 极化性: 36.03855 Å^3
• 极化表面积: 88.57 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: 4
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.23
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 5