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

• ChemBase编号: 782727
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: C(=O)(NC1CN(CCc2ccccc2)CCC1)CN(Cc1cnccc1)C
• Canonical SMILES: O=C(CN(Cc1cccnc1)C)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-25(16-20-9-5-12-23-15-20)18-22(27)24-21-10-6-13-26(17-21)14-11-19-7-3-2-4-8-19/h2-5,7-9,12,15,21H,6,10-11,13-14,16-18H2,1H3,(H,24,27)
• InChIKey: FXRULPVOTGDFCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.48057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6930565
• LogD (pH = 7.4): 0.97472775
• Log P: 2.0890303
• 摩尔折射率: 109.8452 cm^3
• 极化性: 42.753124 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -2.03
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 8