N-cyclopropyl-2-[3-(naphthalene-1-carbonyl)piperidin-1-yl]acetamide

• ChemBase编号: 828663
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: C(=O)(c1c2c(ccc1)cccc2)C1CN(CC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CN1CCCC(C1)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C21H24N2O2/c24-20(22-17-10-11-17)14-23-12-4-7-16(13-23)21(25)19-9-3-6-15-5-1-2-8-18(15)19/h1-3,5-6,8-9,16-17H,4,7,10-14H2,(H,22,24)
• InChIKey: AKFOYBRCWXRNKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[3-(naphthalene-1-carbonyl)piperidin-1-yl]acetamide
• IUPAC传统名: N-cyclopropyl-2-[3-(naphthalene-1-carbonyl)piperidin-1-yl]acetamide
• 别名: N-cyclopropyl-2-[3-(1-naphthoyl)piperidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.307537
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.98343325
• LogD (pH = 7.4): 2.3684068
• Log P: 2.5231848
• 摩尔折射率: 98.498 cm^3
• 极化性: 39.45078 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.54
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5