3-methyl-N-[2-(4-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}phenoxy)ethyl]thiophene-2-carboxamide

• ChemBase编号: 819477
• 分子式: C25H29N3O2S
• 平均质量: 435.58166
• 单一同位素质量: 435.19804818
• SMILES: N1(C(c2cnccc2)CCCC1)Cc1ccc(cc1)OCCNC(=O)c1c(ccs1)C
• Canonical SMILES: O=C(c1sccc1C)NCCOc1ccc(cc1)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C25H29N3O2S/c1-19-11-16-31-24(19)25(29)27-13-15-30-22-9-7-20(8-10-22)18-28-14-3-2-6-23(28)21-5-4-12-26-17-21/h4-5,7-12,16-17,23H,2-3,6,13-15,18H2,1H3,(H,27,29)
• InChIKey: SXEGUXIMHUOATO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[2-(4-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}phenoxy)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 3-methyl-N-[2-(4-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}phenoxy)ethyl]thiophene-2-carboxamide
• 别名: 3-methyl-N-[2-(4-{[2-(3-pyridinyl)-1-piperidinyl]methyl}phenoxy)ethyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.767784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7679408
• LogD (pH = 7.4): 3.5403945
• Log P: 4.4762454
• 摩尔折射率: 125.327 cm^3
• 极化性: 48.07351 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.69
• LOG S: -5.53
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8