5-(1-benzyl-4-hydroxypiperidin-4-yl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 546742
• 分子式: C29H31N3O3
• 平均质量: 469.57474
• 单一同位素质量: 469.23654187
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)Cc1ccccc1)O)cc2)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1ccccc1)CCc1ccccn1
• InChI: InChI=1S/C29H31N3O3/c1-31(16-12-25-9-5-6-15-30-25)28(33)27-20-23-19-24(10-11-26(23)35-27)29(34)13-17-32(18-14-29)21-22-7-3-2-4-8-22/h2-11,15,19-20,34H,12-14,16-18,21H2,1H3
• InChIKey: BOMCJSBTZKDMFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-benzyl-4-hydroxypiperidin-4-yl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-(1-benzyl-4-hydroxypiperidin-4-yl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-benzofuran-2-carboxamide
• 别名: 5-(1-benzyl-4-hydroxy-4-piperidinyl)-N-methyl-N-[2-(2-pyridinyl)ethyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.916958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.030333836
• LogD (pH = 7.4): 1.6977575
• Log P: 3.0833464
• 摩尔折射率: 137.0505 cm^3
• 极化性: 53.839233 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -5.55
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7