N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)pent-4-enamide

• ChemBase编号: 568007
• 分子式: C25H33N3O
• 平均质量: 391.54902
• 单一同位素质量: 391.26236269
• SMILES: N(C(=O)CCC=C)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: C=CCCC(=O)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C25H33N3O/c1-3-4-11-25(29)28(19-23-9-7-14-26-17-23)18-22-12-15-27(16-13-22)20-24-10-6-5-8-21(24)2/h3,5-10,14,17,22H,1,4,11-13,15-16,18-20H2,2H3
• InChIKey: NQHGFUHJZVEKII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)pent-4-enamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)pent-4-enamide
• 别名: N-{[1-(2-methylbenzyl)-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): 0.5701223
• LogD (pH = 7.4): 2.1256409
• Log P: 3.9348512
• 摩尔折射率: 120.5109 cm^3
• 极化性: 46.52759 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.49
• LOG S: -3.46
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 9