N-(pyridin-3-ylmethyl)-3-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 358025
• 分子式: C23H29N3O2S
• 平均质量: 411.56026
• 单一同位素质量: 411.19804818
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NCc2cnccc2)scc2c1CCCC2
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C23H29N3O2S/c27-21(25-15-18-4-3-11-24-14-18)8-7-17-9-12-26(13-10-17)23(28)22-20-6-2-1-5-19(20)16-29-22/h3-4,11,14,16-17H,1-2,5-10,12-13,15H2,(H,25,27)
• InChIKey: PLXZRGMDBRFXTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-ylmethyl)-3-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(pyridin-3-ylmethyl)-3-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(3-pyridinylmethyl)-3-[1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.207835
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1936495
• LogD (pH = 7.4): 3.265175
• Log P: 3.2661889
• 摩尔折射率: 116.0345 cm^3
• 极化性: 44.052856 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -5.64
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6