4-{[1-(3-methylpyrazin-2-yl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 716252
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: N1(c2nccnc2C)CCC(CC1)Oc1ccc(C(=O)NCc2ncccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)c1nccnc1C)NCc1ccccn1
• InChI: InChI=1S/C23H25N5O2/c1-17-22(26-13-12-24-17)28-14-9-21(10-15-28)30-20-7-5-18(6-8-20)23(29)27-16-19-4-2-3-11-25-19/h2-8,11-13,21H,9-10,14-16H2,1H3,(H,27,29)
• InChIKey: ASSYLJMTASUZMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(3-methylpyrazin-2-yl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 4-{[1-(3-methylpyrazin-2-yl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide
• 别名: 4-{[1-(3-methylpyrazin-2-yl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.896721
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6684173
• LogD (pH = 7.4): 1.686339
• Log P: 1.6865727
• 摩尔折射率: 114.9706 cm^3
• 极化性: 43.557278 Å^3
• 极化表面积: 80.24 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: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -2.96
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6