1-(carbamoylmethyl)-N-[(3-methyl-1-benzofuran-2-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 828670
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(c(c2c(o1)cccc2)C)CNC(=O)C1CCN(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NCc1oc2c(c1C)cccc2
• InChI: InChI=1S/C18H23N3O3/c1-12-14-4-2-3-5-15(14)24-16(12)10-20-18(23)13-6-8-21(9-7-13)11-17(19)22/h2-5,13H,6-11H2,1H3,(H2,19,22)(H,20,23)
• InChIKey: DAARPNJPGHHOEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[(3-methyl-1-benzofuran-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[(3-methyl-1-benzofuran-2-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[(3-methyl-1-benzofuran-2-yl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.995125
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1678326
• LogD (pH = 7.4): 0.3965887
• Log P: 0.6680733
• 摩尔折射率: 91.3681 cm^3
• 极化性: 36.25206 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: 0.94
• LOG S: -2.4
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 5