N-(pyridin-4-ylmethyl)-4-{[1-(thiolan-3-yl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 514411
• 分子式: C22H27N3O2S
• 平均质量: 397.53368
• 单一同位素质量: 397.18239812
• SMILES: N1(CCC(CC1)Oc1ccc(C(=O)NCc2ccncc2)cc1)C1CCSC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C1CSCC1)NCc1ccncc1
• InChI: InChI=1S/C22H27N3O2S/c26-22(24-15-17-5-10-23-11-6-17)18-1-3-20(4-2-18)27-21-7-12-25(13-8-21)19-9-14-28-16-19/h1-6,10-11,19,21H,7-9,12-16H2,(H,24,26)
• InChIKey: ORUBLMALMVFRJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-4-ylmethyl)-4-{[1-(thiolan-3-yl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-(pyridin-4-ylmethyl)-4-{[1-(thiolan-3-yl)piperidin-4-yl]oxy}benzamide
• 别名: N-(4-pyridinylmethyl)-4-{[1-(tetrahydro-3-thienyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.996097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1928166
• LogD (pH = 7.4): 0.55539656
• Log P: 2.0602908
• 摩尔折射率: 114.1448 cm^3
• 极化性: 44.073215 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -4.84
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6