2-[methyl(pyridin-3-ylmethyl)amino]-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]acetamide

• ChemBase编号: 687099
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)CN(Cc2cnccc2)C)CCC1
• Canonical SMILES: CN(Cc1cccnc1)CC(=O)NC1CCCN(C1)C1CCN(CC1)C
• InChI: InChI=1S/C20H33N5O/c1-23-11-7-19(8-12-23)25-10-4-6-18(15-25)22-20(26)16-24(2)14-17-5-3-9-21-13-17/h3,5,9,13,18-19H,4,6-8,10-12,14-16H2,1-2H3,(H,22,26)
• InChIKey: KOSYPTBXYDEEQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-3-ylmethyl)amino]-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-[methyl(pyridin-3-ylmethyl)amino]-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]acetamide
• 别名: N~2~-methyl-N~1~-(1'-methyl-1,4'-bipiperidin-3-yl)-N~2~-(3-pyridinylmethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 15.488977
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.649017
• LogD (pH = 7.4): -2.0892444
• Log P: 0.1027021
• 摩尔折射率: 105.9287 cm^3
• 极化性: 41.384666 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.83
• LOG S: -0.12
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 6