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

• ChemBase编号: 332094
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: N(CC(=O)NC(c1ccccc1)C)(C1CCN(CC1)C)Cc1cnccc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1cccnc1)CC(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C22H30N4O/c1-18(20-8-4-3-5-9-20)24-22(27)17-26(16-19-7-6-12-23-15-19)21-10-13-25(2)14-11-21/h3-9,12,15,18,21H,10-11,13-14,16-17H2,1-2H3,(H,24,27)
• InChIKey: KLKRQDRCZWTKMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.447417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9282583
• LogD (pH = 7.4): 0.039200712
• Log P: 1.7595412
• 摩尔折射率: 109.7298 cm^3
• 极化性: 42.82868 Å^3
• 极化表面积: 48.47 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: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -2.78
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7