5-{4-hydroxy-1-[(3-methylphenyl)methyl]piperidin-4-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 841503
• 分子式: C30H33N3O3
• 平均质量: 483.60132
• 单一同位素质量: 483.25219193
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3cc(ccc3)C)CC1)O)cc2)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C30H33N3O3/c1-22-6-5-7-23(18-22)21-33-16-12-30(35,13-17-33)25-9-10-27-24(19-25)20-28(36-27)29(34)32(2)15-11-26-8-3-4-14-31-26/h3-10,14,18-20,35H,11-13,15-17,21H2,1-2H3
• InChIKey: JBRBCPXCDHRAEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-hydroxy-1-[(3-methylphenyl)methyl]piperidin-4-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-{4-hydroxy-1-[(3-methylphenyl)methyl]piperidin-4-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-benzofuran-2-carboxamide
• 别名: 5-[4-hydroxy-1-(3-methylbenzyl)-4-piperidinyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]-1-benzofuran-2-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 3.06
• LOG S: -6.11

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.916959
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43836135
• LogD (pH = 7.4): 2.1411717
• Log P: 3.5967677
• 摩尔折射率: 142.0917 cm^3
• 极化性: 55.605118 Å^3
• 极化表面积: 69.81 Å^2