2-[methyl(pyridin-3-ylmethyl)amino]-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]acetamide

• ChemBase编号: 432462
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1(CC(NC(=O)CN(Cc2cnccc2)C)CCC1)Cc1ncccc1
• Canonical SMILES: O=C(CN(Cc1cccnc1)C)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C20H27N5O/c1-24(13-17-6-4-9-21-12-17)16-20(26)23-19-8-5-11-25(15-19)14-18-7-2-3-10-22-18/h2-4,6-7,9-10,12,19H,5,8,11,13-16H2,1H3,(H,23,26)
• InChIKey: UGEXDCNQHHYAHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-3-ylmethyl)amino]-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-[methyl(pyridin-3-ylmethyl)amino]-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]acetamide
• 别名: N~2~-methyl-N~2~-(3-pyridinylmethyl)-N~1~-[1-(2-pyridinylmethyl)-3-piperidinyl]glycinamide

理论计算性质

JChem

• Acid pKa: 15.110189
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5768552
• LogD (pH = 7.4): 0.5065971
• Log P: 0.66416854
• 摩尔折射率: 102.4111 cm^3
• 极化性: 40.07116 Å^3
• 极化表面积: 61.36 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: 1.11
• LOG S: -1.05
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7