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

• ChemBase编号: 721806
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N(C1CCN(CC1)C)(CC(=O)NCc1ncccc1)Cc1cnccc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1cccnc1)CC(=O)NCc1ccccn1
• InChI: InChI=1S/C20H27N5O/c1-24-11-7-19(8-12-24)25(15-17-5-4-9-21-13-17)16-20(26)23-14-18-6-2-3-10-22-18/h2-6,9-10,13,19H,7-8,11-12,14-16H2,1H3,(H,23,26)
• InChIKey: GZYJUHXNOFFUMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.700029
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.499213
• LogD (pH = 7.4): -1.5138241
• Log P: 0.20676562
• 摩尔折射率: 102.6319 cm^3
• 极化性: 40.071133 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: 0.75
• LOG S: -1.12
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7