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

• ChemBase编号: 821777
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: N(C(=O)CCC=C)(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: C=CCCC(=O)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H33N3O/c1-2-3-10-22(26)25(18-20-7-6-13-23-16-20)17-19-11-14-24(15-12-19)21-8-4-5-9-21/h2,6-7,13,16,19,21H,1,3-5,8-12,14-15,17-18H2
• InChIKey: WDVFGDFRYWRCME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4751794
• LogD (pH = 7.4): 0.55006987
• Log P: 3.0516584
• 摩尔折射率: 107.2703 cm^3
• 极化性: 41.785255 Å^3
• 极化表面积: 36.44 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: 2.46
• LOG S: -3.07
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8