5-(4-hydroxy-1-propylpiperidin-4-yl)-N-methyl-N-(quinolin-8-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 717527
• 分子式: C28H31N3O3
• 平均质量: 457.56404
• 单一同位素质量: 457.23654187
• SMILES: c1(C(=O)N(Cc2c3ncccc3ccc2)C)oc2c(c1)cc(C1(CCN(CC1)CCC)O)cc2
• Canonical SMILES: CCCN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)N(Cc1cccc2c1nccc2)C
• InChI: InChI=1S/C28H31N3O3/c1-3-14-31-15-11-28(33,12-16-31)23-9-10-24-22(17-23)18-25(34-24)27(32)30(2)19-21-7-4-6-20-8-5-13-29-26(20)21/h4-10,13,17-18,33H,3,11-12,14-16,19H2,1-2H3
• InChIKey: KDDYAORKJNLCHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.916995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.05578929
• LogD (pH = 7.4): 1.6450162
• Log P: 3.2950459
• 摩尔折射率: 133.6115 cm^3
• 极化性: 53.624256 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.33
• LOG S: -5.85
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4