N-[(1-cyclohexylpiperidin-3-yl)methyl]-2-phenoxy-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 474386
• 分子式: C26H35N3O2
• 平均质量: 421.575
• 单一同位素质量: 421.27292738
• SMILES: N1(CC(CN(C(=O)COc2ccccc2)Cc2cnccc2)CCC1)C1CCCCC1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1)COc1ccccc1
• InChI: InChI=1S/C26H35N3O2/c30-26(21-31-25-13-5-2-6-14-25)29(18-22-9-7-15-27-17-22)20-23-10-8-16-28(19-23)24-11-3-1-4-12-24/h2,5-7,9,13-15,17,23-24H,1,3-4,8,10-12,16,18-21H2
• InChIKey: BGNIKHYSZSXTBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-2-phenoxy-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-2-phenoxy-N-(pyridin-3-ylmethyl)acetamide
• 别名: N-[(1-cyclohexyl-3-piperidinyl)methyl]-2-phenoxy-N-(3-pyridinylmethyl)acetamide

理论计算性质

Provided by Chembridge

• Log P: 3.91
• LOG S: -3.3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 123.8616 cm^3
• 极化性: 48.60961 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 16.539627
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.24251485
• LogD (pH = 7.4): 1.2014017
• Log P: 3.7690022