N3-[(3-methyl-1-benzofuran-2-yl)methyl]piperidine-1,3-dicarboxamide

• ChemBase编号: 672023
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(c(c2c(o1)cccc2)C)CNC(=O)C1CN(C(=O)N)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCc1oc2c(c1C)cccc2
• InChI: InChI=1S/C17H21N3O3/c1-11-13-6-2-3-7-14(13)23-15(11)9-19-16(21)12-5-4-8-20(10-12)17(18)22/h2-3,6-7,12H,4-5,8-10H2,1H3,(H2,18,22)(H,19,21)
• InChIKey: PBXWDEZSTRCWLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[(3-methyl-1-benzofuran-2-yl)methyl]piperidine-1,3-dicarboxamide
• IUPAC传统名: N3-[(3-methyl-1-benzofuran-2-yl)methyl]piperidine-1,3-dicarboxamide
• 别名: N~3~-[(3-methyl-1-benzofuran-2-yl)methyl]-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.887034
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.0462887
• LogD (pH = 7.4): 1.0462887
• Log P: 1.0462888
• 摩尔折射率: 86.2552 cm^3
• 极化性: 34.022858 Å^3
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.46
• LOG S: -1.89
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 3