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

• ChemBase编号: 654954
• 分子式: C28H29FN2O3S
• 平均质量: 492.6048632
• 单一同位素质量: 492.18829202
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3c(ccs3)C)CC1)O)cc2)C(=O)NCCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)Cc1sccc1C
• InChI: InChI=1S/C28H29FN2O3S/c1-19-8-14-35-26(19)18-31-12-9-28(33,10-13-31)22-5-6-24-21(16-22)17-25(34-24)27(32)30-11-7-20-3-2-4-23(29)15-20/h2-6,8,14-17,33H,7,9-13,18H2,1H3,(H,30,32)
• InChIKey: HFUADWDVUWLLFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.813967
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3986746
• LogD (pH = 7.4): 2.975672
• Log P: 4.6165237
• 摩尔折射率: 137.036 cm^3
• 极化性: 52.935143 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.55
• LOG S: -7.43
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 7