N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 343881
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: C(=O)(N[C@@H]1[C@@H](O)COC1)c1cc(OC2CCN(Cc3ccncc3)CC2)ccc1
• Canonical SMILES: O[C@H]1COC[C@@H]1NC(=O)c1cccc(c1)OC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C22H27N3O4/c26-21-15-28-14-20(21)24-22(27)17-2-1-3-19(12-17)29-18-6-10-25(11-7-18)13-16-4-8-23-9-5-16/h1-5,8-9,12,18,20-21,26H,6-7,10-11,13-15H2,(H,24,27)/t20-,21-/m0/s1
• InChIKey: ZQDKZTLYYRMBIU-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-3-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 13.682385
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8224868
• LogD (pH = 7.4): -0.058208887
• Log P: 0.6344294
• 摩尔折射率: 109.1103 cm^3
• 极化性: 42.336063 Å^3
• 极化表面积: 83.92 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: 6
• 质子供体: 2
• Log P: -0.09
• LOG S: -2.03
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 6