N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)cyclopent-1-ene-1-carboxamide

• ChemBase编号: 347777
• 分子式: C21H30N2O
• 平均质量: 326.4757
• 单一同位素质量: 326.23581359
• SMILES: C(=O)(N(CC1CN(CCC1)C)CCc1ccccc1)C1=CCCC1
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)C1=CCCC1)CCc1ccccc1
• InChI: InChI=1S/C21H30N2O/c1-22-14-7-10-19(16-22)17-23(21(24)20-11-5-6-12-20)15-13-18-8-3-2-4-9-18/h2-4,8-9,11,19H,5-7,10,12-17H2,1H3
• InChIKey: PGKNGKMJJUPXEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)cyclopent-1-ene-1-carboxamide
• IUPAC传统名: N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)cyclopent-1-ene-1-carboxamide
• 别名: N-[(1-methyl-3-piperidinyl)methyl]-N-(2-phenylethyl)-1-cyclopentene-1-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.35455844
• LogD (pH = 7.4): 2.007948
• Log P: 3.478483
• 摩尔折射率: 101.2743 cm^3
• 极化性: 39.01883 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.53
• LOG S: -3.64
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6