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

• ChemBase编号: 556894
• 分子式: C27H32N2O2S
• 平均质量: 448.62018
• 单一同位素质量: 448.21844927
• SMILES: c1(C(=O)NCC(Oc2ccc(CN3CCC(CC3)c3ccccc3)cc2)C)c(ccs1)C
• Canonical SMILES: CC(Oc1ccc(cc1)CN1CCC(CC1)c1ccccc1)CNC(=O)c1sccc1C
• InChI: InChI=1S/C27H32N2O2S/c1-20-14-17-32-26(20)27(30)28-18-21(2)31-25-10-8-22(9-11-25)19-29-15-12-24(13-16-29)23-6-4-3-5-7-23/h3-11,14,17,21,24H,12-13,15-16,18-19H2,1-2H3,(H,28,30)
• InChIKey: MIRIHFBWBVXHFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-(2-{4-[(4-phenylpiperidin-1-yl)methyl]phenoxy}propyl)thiophene-2-carboxamide
• IUPAC传统名: 3-methyl-N-(2-{4-[(4-phenylpiperidin-1-yl)methyl]phenoxy}propyl)thiophene-2-carboxamide
• 别名: 3-methyl-N-(2-{4-[(4-phenyl-1-piperidinyl)methyl]phenoxy}propyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.763886
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5515463
• LogD (pH = 7.4): 4.1499014
• Log P: 5.7470756
• 摩尔折射率: 132.2635 cm^3
• 极化性: 50.746742 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.53
• LOG S: -6.65
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8