3,5-dimethoxy-N-{[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl}benzamide

• ChemBase编号: 840347
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(c1cc(cc(c1)OC)OC)NCC1CN(Cc2ccncc2)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C21H27N3O3/c1-26-19-10-18(11-20(12-19)27-2)21(25)23-13-17-4-3-9-24(15-17)14-16-5-7-22-8-6-16/h5-8,10-12,17H,3-4,9,13-15H2,1-2H3,(H,23,25)
• InChIKey: SXXSJPJLELNPMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.219595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0306873
• LogD (pH = 7.4): 0.7354276
• Log P: 1.7679839
• 摩尔折射率: 105.5855 cm^3
• 极化性: 40.57569 Å^3
• 极化表面积: 63.69 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: 2.06
• LOG S: -3.36
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5