N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(oxolan-2-ylmethyl)but-3-enamide

• ChemBase编号: 360625
• 分子式: C20H34N2O2
• 平均质量: 334.49616
• 单一同位素质量: 334.26202834
• SMILES: N(C(=O)CC=C)(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: C=CCC(=O)N(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H34N2O2/c1-2-6-20(23)22(16-19-9-5-14-24-19)15-17-10-12-21(13-11-17)18-7-3-4-8-18/h2,17-19H,1,3-16H2
• InChIKey: GCTTYFPVLHBGMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(oxolan-2-ylmethyl)but-3-enamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(oxolan-2-ylmethyl)but-3-enamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-N-(tetrahydro-2-furanylmethyl)-3-butenamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9356852
• LogD (pH = 7.4): 0.018299095
• Log P: 2.518878
• 摩尔折射率: 98.4683 cm^3
• 极化性: 38.565437 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -2.67
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7