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

• ChemBase编号: 616624
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: N1(CC(CN(C(=O)CC=C)Cc2cnccc2)CCC1)C1CCCCC1
• Canonical SMILES: C=CCC(=O)N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C22H33N3O/c1-2-8-22(26)25(16-19-9-6-13-23-15-19)18-20-10-7-14-24(17-20)21-11-4-3-5-12-21/h2,6,9,13,15,20-21H,1,3-5,7-8,10-12,14,16-18H2
• InChIKey: PVBAUOKLMULUHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.08
• 极化表面积: 36.44 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4332734
• LogD (pH = 7.4): 0.52561384
• Log P: 3.0932152
• 摩尔折射率: 107.1715 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: 7