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

• ChemBase编号: 588463
• 分子式: C29H37N3O3
• 平均质量: 475.62238
• 单一同位素质量: 475.28349206
• 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/C29H37N3O3/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/h5-6,9-11,15,19-20,22,34H,2-4,7-8,12-14,16-18,21H2,1H3
• InChIKey: ZORNMDNRTLZBPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.917038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0076861586
• LogD (pH = 7.4): 1.2007018
• Log P: 3.4731565
• 摩尔折射率: 138.1829 cm^3
• 极化性: 54.558384 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: 3.25
• LOG S: -6.06
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7