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

• ChemBase编号: 613632
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: C(=O)(NCC1CCOCC1)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)NCC1CCOCC1
• InChI: InChI=1S/C24H31N3O3/c28-24(26-17-19-10-15-29-16-11-19)20-4-6-22(7-5-20)30-23-8-13-27(14-9-23)18-21-3-1-2-12-25-21/h1-7,12,19,23H,8-11,13-18H2,(H,26,28)
• InChIKey: VUSYLDJWNUTUSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxan-4-ylmethyl)-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-(oxan-4-ylmethyl)-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: 4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}-N-(tetrahydro-2H-pyran-4-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.06048
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2643121
• LogD (pH = 7.4): 1.7295096
• Log P: 1.9267565
• 摩尔折射率: 117.1744 cm^3
• 极化性: 45.387638 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -4.22
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7