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

• ChemBase编号: 705043
• 分子式: C30H33N3O3
• 平均质量: 483.60132
• 单一同位素质量: 483.25219193
• SMILES: c1(C(=O)N(Cc2c3ncccc3ccc2)C)oc2c(c1)cc(C1(CCN(CC1)C1CCCC1)O)cc2
• Canonical SMILES: CN(C(=O)c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)C1CCCC1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C30H33N3O3/c1-32(20-22-7-4-6-21-8-5-15-31-28(21)22)29(34)27-19-23-18-24(11-12-26(23)36-27)30(35)13-16-33(17-14-30)25-9-2-3-10-25/h4-8,11-12,15,18-19,25,35H,2-3,9-10,13-14,16-17,20H2,1H3
• InChIKey: LBENLQVNVKLIDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.916983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37964806
• LogD (pH = 7.4): 1.714437
• Log P: 3.7704175
• 摩尔折射率: 140.7521 cm^3
• 极化性: 56.57814 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: 3.46
• LOG S: -6.63
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5