2-[methyl(piperidin-4-yl)amino]-N-{1-[(4-methylphenyl)methyl]cyclopropyl}acetamide

• ChemBase编号: 713168
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: C1(NC(=O)CN(C2CCNCC2)C)(CC1)Cc1ccc(cc1)C
• Canonical SMILES: O=C(NC1(CC1)Cc1ccc(cc1)C)CN(C1CCNCC1)C
• InChI: InChI=1S/C19H29N3O/c1-15-3-5-16(6-4-15)13-19(9-10-19)21-18(23)14-22(2)17-7-11-20-12-8-17/h3-6,17,20H,7-14H2,1-2H3,(H,21,23)
• InChIKey: JAVVKTPFEUKROR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(piperidin-4-yl)amino]-N-{1-[(4-methylphenyl)methyl]cyclopropyl}acetamide
• IUPAC传统名: 2-[methyl(piperidin-4-yl)amino]-N-{1-[(4-methylphenyl)methyl]cyclopropyl}acetamide
• 别名: N~2~-methyl-N~1~-[1-(4-methylbenzyl)cyclopropyl]-N~2~-piperidin-4-ylglycinamide

理论计算性质

JChem

• Acid pKa: 15.7228985
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.6755066
• LogD (pH = 7.4): -1.1074102
• Log P: 1.6445334
• 摩尔折射率: 94.4576 cm^3
• 极化性: 37.0082 Å^3
• 极化表面积: 44.37 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: 3
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.36
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6