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

• ChemBase编号: 783345
• 分子式: C28H29N3O3
• 平均质量: 455.54816
• 单一同位素质量: 455.2208918
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)Cc1ccc(cc1)C)O)cc2)C(=O)NCc1cnccc1
• Canonical SMILES: Cc1ccc(cc1)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCc1cccnc1
• InChI: InChI=1S/C28H29N3O3/c1-20-4-6-21(7-5-20)19-31-13-10-28(33,11-14-31)24-8-9-25-23(15-24)16-26(34-25)27(32)30-18-22-3-2-12-29-17-22/h2-9,12,15-17,33H,10-11,13-14,18-19H2,1H3,(H,30,32)
• InChIKey: KBHOFEGPMUJOKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.792714
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.068896286
• LogD (pH = 7.4): 1.696526
• Log P: 3.054607
• 摩尔折射率: 133.0178 cm^3
• 极化性: 51.913136 Å^3
• 极化表面积: 78.6 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: 2
• Log P: 3.18
• LOG S: -6.12
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6