N-{[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl}cyclopropanecarboxamide

• ChemBase编号: 317051
• 分子式: C21H26N2O
• 平均质量: 322.44394
• 单一同位素质量: 322.20451346
• SMILES: C1(C(=O)NCC2CCN(Cc3cc4c(cc3)cccc4)CC2)CC1
• Canonical SMILES: O=C(C1CC1)NCC1CCN(CC1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H26N2O/c24-21(19-7-8-19)22-14-16-9-11-23(12-10-16)15-17-5-6-18-3-1-2-4-20(18)13-17/h1-6,13,16,19H,7-12,14-15H2,(H,22,24)
• InChIKey: DNHOXPYPMNKRON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl}cyclopropanecarboxamide
• IUPAC传统名: N-{[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl}cyclopropanecarboxamide
• 别名: N-{[1-(2-naphthylmethyl)piperidin-4-yl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.065517
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.09362185
• LogD (pH = 7.4): 1.4251578
• Log P: 3.1745408
• 摩尔折射率: 98.0937 cm^3
• 极化性: 39.437298 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.98
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5