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

• ChemBase编号: 448945
• 分子式: C21H36N2O2
• 平均质量: 348.52274
• 单一同位素质量: 348.2776784
• SMILES: N(C(=O)CCC=C)(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: C=CCCC(=O)N(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H36N2O2/c1-2-3-10-21(24)23(17-20-9-6-15-25-20)16-18-11-13-22(14-12-18)19-7-4-5-8-19/h2,18-20H,1,3-17H2
• InChIKey: MRYQCJQKLIAFMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.49111697
• LogD (pH = 7.4): 0.46286777
• Log P: 2.9634469
• 摩尔折射率: 103.0693 cm^3
• 极化性: 40.408535 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.15
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8