5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}-N-(thiophen-2-ylmethyl)benzamide

• ChemBase编号: 455518
• 分子式: C24H27N3O2S
• 平均质量: 421.55508
• 单一同位素质量: 421.18239812
• SMILES: c1(C(=O)NCc2sccc2)c(OC2CCN(Cc3ccncc3)CC2)ccc(c1)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)NCc1cccs1)OC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C24H27N3O2S/c1-18-4-5-23(22(15-18)24(28)26-16-21-3-2-14-30-21)29-20-8-12-27(13-9-20)17-19-6-10-25-11-7-19/h2-7,10-11,14-15,20H,8-9,12-13,16-17H2,1H3,(H,26,28)
• InChIKey: UHBROUOIOMYVPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}-N-(thiophen-2-ylmethyl)benzamide
• IUPAC传统名: 5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}-N-(thiophen-2-ylmethyl)benzamide
• 别名: 5-methyl-2-{[1-(4-pyridinylmethyl)-4-piperidinyl]oxy}-N-(2-thienylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.026406
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1310482
• LogD (pH = 7.4): 2.8935916
• Log P: 3.5742736
• 摩尔折射率: 120.9468 cm^3
• 极化性: 46.224716 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 3.45
• LOG S: -5.59
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7