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

• ChemBase编号: 855799
• 分子式: C26H30N2O2S
• 平均质量: 434.5936
• 单一同位素质量: 434.20279921
• SMILES: C(=O)(c1sccc1)NCC(Oc1ccc(CN2CCC(CC2)c2ccccc2)cc1)C
• Canonical SMILES: CC(Oc1ccc(cc1)CN1CCC(CC1)c1ccccc1)CNC(=O)c1cccs1
• InChI: InChI=1S/C26H30N2O2S/c1-20(18-27-26(29)25-8-5-17-31-25)30-24-11-9-21(10-12-24)19-28-15-13-23(14-16-28)22-6-3-2-4-7-22/h2-12,17,20,23H,13-16,18-19H2,1H3,(H,27,29)
• InChIKey: BMEZXGRCYRSANH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1242895
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.038125
• LogD (pH = 7.4): 3.6364803
• Log P: 5.233654
• 摩尔折射率: 127.2223 cm^3
• 极化性: 48.988297 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: 5.43
• LOG S: -6.25
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8