4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-[(5-methylpyrazin-2-yl)methyl]benzamide

• ChemBase编号: 553397
• 分子式: C22H28N4O4
• 平均质量: 412.48212
• 单一同位素质量: 412.2110554
• SMILES: N1(C(=O)CCOC)CCC(CC1)Oc1ccc(C(=O)NCc2ncc(nc2)C)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C22H28N4O4/c1-16-13-24-18(14-23-16)15-25-22(28)17-3-5-19(6-4-17)30-20-7-10-26(11-8-20)21(27)9-12-29-2/h3-6,13-14,20H,7-12,15H2,1-2H3,(H,25,28)
• InChIKey: QTOORFSIKVRMHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.854417
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.29156247
• LogD (pH = 7.4): -0.29154733
• Log P: -0.29154712
• 摩尔折射率: 111.7395 cm^3
• 极化性: 43.01975 Å^3
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.26
• LOG S: -4.23
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 7