3-{[1-(5-methylpyrazine-2-carbonyl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 473323
• 分子式: C24H25N5O3
• 平均质量: 431.487
• 单一同位素质量: 431.19573969
• SMILES: C(=O)(c1ncc(nc1)C)N1CCC(Oc2cc(C(=O)NCc3ncccc3)ccc2)CC1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C24H25N5O3/c1-17-14-27-22(16-26-17)24(31)29-11-8-20(9-12-29)32-21-7-4-5-18(13-21)23(30)28-15-19-6-2-3-10-25-19/h2-7,10,13-14,16,20H,8-9,11-12,15H2,1H3,(H,28,30)
• InChIKey: LXXUVLMRYAUSOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(5-methylpyrazine-2-carbonyl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 3-{[1-(5-methylpyrazine-2-carbonyl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide
• 别名: 3-({1-[(5-methyl-2-pyrazinyl)carbonyl]-4-piperidinyl}oxy)-N-(2-pyridinylmethyl)benzamide

理论计算性质

Provided by Chembridge

• Log P: 0.45
• LOG S: -5.93
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 118.7283 cm^3
• 极化性: 45.274902 Å^3
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.435024
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6499428
• LogD (pH = 7.4): 0.6676827
• Log P: 0.66791403