2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-(1H-pyrazol-5-ylmethyl)benzamide

• ChemBase编号: 629701
• 分子式: C22H28N4O4
• 平均质量: 412.48212
• 单一同位素质量: 412.2110554
• SMILES: c1(C(=O)N(Cc2[nH]ncc2)C)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N(Cc1ccn[nH]1)C)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C22H28N4O4/c1-25(14-16-7-10-23-24-16)22(28)19-13-18(29-2)5-6-20(19)30-17-8-11-26(12-9-17)21(27)15-3-4-15/h5-7,10,13,15,17H,3-4,8-9,11-12,14H2,1-2H3,(H,23,24)
• InChIKey: WFVHWZMQHQOPOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-(1H-pyrazol-5-ylmethyl)benzamide
• IUPAC传统名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-(2H-pyrazol-3-ylmethyl)benzamide
• 别名: 2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-5-methoxy-N-methyl-N-(1H-pyrazol-5-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.97382
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.93790495
• LogD (pH = 7.4): 0.93804765
• Log P: 0.9380506
• 摩尔折射率: 113.1552 cm^3
• 极化性: 42.802002 Å^3
• 极化表面积: 87.76 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: 0.15
• LOG S: -3.68
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 6