N-[(1-cyclohexylpiperidin-3-yl)methyl]-5-phenyl-N-(pyridin-3-ylmethyl)pentanamide

• ChemBase编号: 358166
• 分子式: C29H41N3O
• 平均质量: 447.65534
• 单一同位素质量: 447.32496295
• SMILES: N1(CC(CN(C(=O)CCCCc2ccccc2)Cc2cnccc2)CCC1)C1CCCCC1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1)CCCCc1ccccc1
• InChI: InChI=1S/C29H41N3O/c33-29(18-8-7-13-25-11-3-1-4-12-25)32(22-26-14-9-19-30-21-26)24-27-15-10-20-31(23-27)28-16-5-2-6-17-28/h1,3-4,9,11-12,14,19,21,27-28H,2,5-8,10,13,15-18,20,22-24H2
• InChIKey: DHDGZIHOJSFZTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-5-phenyl-N-(pyridin-3-ylmethyl)pentanamide
• IUPAC传统名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-5-phenyl-N-(pyridin-3-ylmethyl)pentanamide
• 别名: N-[(1-cyclohexyl-3-piperidinyl)methyl]-5-phenyl-N-(3-pyridinylmethyl)pentanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8936555
• LogD (pH = 7.4): 2.852543
• Log P: 5.4201446
• 摩尔折射率: 136.4244 cm^3
• 极化性: 53.412773 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.92
• LOG S: -5.38
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 10