N-[(2-chlorophenyl)methyl]-3-[1-(5-methylpyrazine-2-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 421319
• 分子式: C21H25ClN4O2
• 平均质量: 400.9018
• 单一同位素质量: 400.16660374
• SMILES: N1(C(=O)c2ncc(nc2)C)CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C21H25ClN4O2/c1-15-11-24-19(13-23-15)21(28)26-10-4-5-16(14-26)8-9-20(27)25-12-17-6-2-3-7-18(17)22/h2-3,6-7,11,13,16H,4-5,8-10,12,14H2,1H3,(H,25,27)
• InChIKey: CWHFVLIFARJQKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-3-[1-(5-methylpyrazine-2-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-3-[1-(5-methylpyrazine-2-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(2-chlorobenzyl)-3-{1-[(5-methyl-2-pyrazinyl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.486175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.882598
• LogD (pH = 7.4): 1.8825996
• Log P: 1.8825996
• 摩尔折射率: 108.4528 cm^3
• 极化性: 41.677765 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -5.4
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6