3,5-dimethoxy-N-{[1-(pyrimidin-2-ylmethyl)piperidin-3-yl]methyl}benzamide

• ChemBase编号: 843056
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C(=O)(c1cc(cc(c1)OC)OC)NCC1CN(Cc2ncccn2)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCCN(C1)Cc1ncccn1
• InChI: InChI=1S/C20H26N4O3/c1-26-17-9-16(10-18(11-17)27-2)20(25)23-12-15-5-3-8-24(13-15)14-19-21-6-4-7-22-19/h4,6-7,9-11,15H,3,5,8,12-14H2,1-2H3,(H,23,25)
• InChIKey: HHSGODPPUAYNJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethoxy-N-{[1-(pyrimidin-2-ylmethyl)piperidin-3-yl]methyl}benzamide
• IUPAC传统名: 3,5-dimethoxy-N-{[1-(pyrimidin-2-ylmethyl)piperidin-3-yl]methyl}benzamide
• 别名: 3,5-dimethoxy-N-{[1-(pyrimidin-2-ylmethyl)piperidin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.219594
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5374022
• LogD (pH = 7.4): 1.3373253
• Log P: 1.3678027
• 摩尔折射率: 103.9174 cm^3
• 极化性: 39.69566 Å^3
• 极化表面积: 76.58 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: 6
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.51
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 7