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

• ChemBase编号: 475329
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: N(C(=O)CC=C)(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: C=CCC(=O)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H31N3O/c1-2-6-21(25)24(17-19-7-5-12-22-15-19)16-18-10-13-23(14-11-18)20-8-3-4-9-20/h2,5,7,12,15,18,20H,1,3-4,6,8-11,13-14,16-17H2
• InChIKey: DSPACNDHAUEHCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9197477
• LogD (pH = 7.4): 0.10550123
• Log P: 2.6070898
• 摩尔折射率: 102.6693 cm^3
• 极化性: 39.940456 Å^3
• 极化表面积: 36.44 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: 2.13
• LOG S: -2.57
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7