2,3-dimethoxy-N-{[1-(1H-pyrazol-3-ylmethyl)piperidin-3-yl]methyl}benzamide

• ChemBase编号: 683706
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(C(=O)NCC2CN(Cc3n[nH]cc3)CCC2)c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCC1CCCN(C1)Cc1n[nH]cc1
• InChI: InChI=1S/C19H26N4O3/c1-25-17-7-3-6-16(18(17)26-2)19(24)20-11-14-5-4-10-23(12-14)13-15-8-9-21-22-15/h3,6-9,14H,4-5,10-13H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: YECDMMCUFDICKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethoxy-N-{[1-(1H-pyrazol-3-ylmethyl)piperidin-3-yl]methyl}benzamide
• IUPAC传统名: 2,3-dimethoxy-N-{[1-(1H-pyrazol-3-ylmethyl)piperidin-3-yl]methyl}benzamide
• 别名: 2,3-dimethoxy-N-{[1-(1H-pyrazol-3-ylmethyl)-3-piperidinyl]methyl}benzamide

理论计算性质

Provided by Chembridge

• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.84

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.666821
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.471944
• LogD (pH = 7.4): 1.0962695
• Log P: 1.3713123
• 摩尔折射率: 100.9076 cm^3
• 极化性: 38.29892 Å^3
• 极化表面积: 79.48 Å^2