2-methyl-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-1-benzofuran-5-carboxamide

• ChemBase编号: 389442
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C(=O)(N(C1CCN(CC1)C)Cc1ccncc1)c1cc2cc(oc2cc1)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1ccc2c(c1)cc(o2)C)Cc1ccncc1
• InChI: InChI=1S/C22H25N3O2/c1-16-13-19-14-18(3-4-21(19)27-16)22(26)25(15-17-5-9-23-10-6-17)20-7-11-24(2)12-8-20/h3-6,9-10,13-14,20H,7-8,11-12,15H2,1-2H3
• InChIKey: KBPGUOAIDIIHAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-1-benzofuran-5-carboxamide
• IUPAC传统名: 2-methyl-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-1-benzofuran-5-carboxamide
• 别名: 2-methyl-N-(1-methyl-4-piperidinyl)-N-(4-pyridinylmethyl)-1-benzofuran-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.76064634
• LogD (pH = 7.4): 1.1021006
• Log P: 2.1635299
• 摩尔折射率: 106.8274 cm^3
• 极化性: 41.695328 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.45
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4