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

• ChemBase编号: 816844
• 分子式: C21H27ClN4O
• 平均质量: 386.91828
• 单一同位素质量: 386.18733918
• SMILES: N1(CC(NC(=O)CN(Cc2cnccc2)C)CCC1)Cc1ccc(Cl)cc1
• Canonical SMILES: CN(Cc1cccnc1)CC(=O)NC1CCCN(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H27ClN4O/c1-25(13-18-4-2-10-23-12-18)16-21(27)24-20-5-3-11-26(15-20)14-17-6-8-19(22)9-7-17/h2,4,6-10,12,20H,3,5,11,13-16H2,1H3,(H,24,27)
• InChIKey: DFMKFZOQWOUJNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -2.21
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.28464383
• LogD (pH = 7.4): 2.1242313
• Log P: 2.4044137
• 摩尔折射率: 109.895 cm^3
• 极化性: 42.826565 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
• Acid pKa: 14.672205
• 质子受体: 4