5-(1-cyclobutyl-4-hydroxypiperidin-4-yl)-N-methyl-N-(quinolin-8-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 782929
• 分子式: C29H31N3O3
• 平均质量: 469.57474
• 单一同位素质量: 469.23654187
• SMILES: c1(C(=O)N(Cc2c3ncccc3ccc2)C)oc2c(c1)cc(C1(CCN(CC1)C1CCC1)O)cc2
• Canonical SMILES: CN(C(=O)c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)C1CCC1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C29H31N3O3/c1-31(19-21-6-2-5-20-7-4-14-30-27(20)21)28(33)26-18-22-17-23(10-11-25(22)35-26)29(34)12-15-32(16-13-29)24-8-3-9-24/h2,4-7,10-11,14,17-18,24,34H,3,8-9,12-13,15-16,19H2,1H3
• InChIKey: GBEOZZAZOMMMME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-cyclobutyl-4-hydroxypiperidin-4-yl)-N-methyl-N-(quinolin-8-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-(1-cyclobutyl-4-hydroxypiperidin-4-yl)-N-methyl-N-(quinolin-8-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 5-(1-cyclobutyl-4-hydroxy-4-piperidinyl)-N-methyl-N-(8-quinolinylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.916963
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10989542
• LogD (pH = 7.4): 1.7218632
• Log P: 3.3258488
• 摩尔折射率: 136.1511 cm^3
• 极化性: 54.732327 Å^3
• 极化表面积: 69.81 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: 5
• 质子供体: 1
• Log P: 2.9
• LOG S: -6.27
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5