N-[(1-cyclohexylpiperidin-3-yl)methyl]-4-phenyl-N-(pyridin-3-ylmethyl)butanamide

• ChemBase编号: 374734
• 分子式: C28H39N3O
• 平均质量: 433.62876
• 单一同位素质量: 433.30931288
• SMILES: N1(CC(CN(C(=O)CCCc2ccccc2)Cc2cnccc2)CCC1)C1CCCCC1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1)CCCc1ccccc1
• InChI: InChI=1S/C28H39N3O/c32-28(17-7-12-24-10-3-1-4-11-24)31(21-25-13-8-18-29-20-25)23-26-14-9-19-30(22-26)27-15-5-2-6-16-27/h1,3-4,8,10-11,13,18,20,26-27H,2,5-7,9,12,14-17,19,21-23H2
• InChIKey: XMGZMLYRFJPZQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-4-phenyl-N-(pyridin-3-ylmethyl)butanamide
• IUPAC传统名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-4-phenyl-N-(pyridin-3-ylmethyl)butanamide
• 别名: N-[(1-cyclohexyl-3-piperidinyl)methyl]-4-phenyl-N-(3-pyridinylmethyl)butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.449087
• LogD (pH = 7.4): 2.4079742
• Log P: 4.975576
• 摩尔折射率: 131.8234 cm^3
• 极化性: 51.644917 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: 4.39
• LOG S: -4.93
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 9