5-methyl-N-(2-{4-[(4-phenylpiperidin-1-yl)methyl]phenoxy}propyl)thiophene-2-carboxamide

• ChemBase编号: 686957
• 分子式: C27H32N2O2S
• 平均质量: 448.62018
• 单一同位素质量: 448.21844927
• SMILES: c1(sc(cc1)C)C(=O)NCC(Oc1ccc(CN2CCC(CC2)c2ccccc2)cc1)C
• Canonical SMILES: CC(Oc1ccc(cc1)CN1CCC(CC1)c1ccccc1)CNC(=O)c1ccc(s1)C
• InChI: InChI=1S/C27H32N2O2S/c1-20(18-28-27(30)26-13-8-21(2)32-26)31-25-11-9-22(10-12-25)19-29-16-14-24(15-17-29)23-6-4-3-5-7-23/h3-13,20,24H,14-19H2,1-2H3,(H,28,30)
• InChIKey: JFQVPPAAYOIONZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-(2-{4-[(4-phenylpiperidin-1-yl)methyl]phenoxy}propyl)thiophene-2-carboxamide
• IUPAC传统名: 5-methyl-N-(2-{4-[(4-phenylpiperidin-1-yl)methyl]phenoxy}propyl)thiophene-2-carboxamide
• 别名: 5-methyl-N-(2-{4-[(4-phenyl-1-piperidinyl)methyl]phenoxy}propyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 极化性: 50.75053 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• Acid pKa: 14.540506
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6839857
• LogD (pH = 7.4): 4.282341
• Log P: 5.879515
• 摩尔折射率: 132.2786 cm^3

Provided by Chembridge

• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 1
• Log P: 5.93
• LOG S: -6.83