N-cyclooctyl-3-{4-[hydroxy(pyridin-3-yl)methyl]piperidin-1-yl}propanamide

• ChemBase编号: 584895
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(CCC(=O)NC2CCCCCCC2)CCC(C(c2cnccc2)O)CC1
• Canonical SMILES: O=C(NC1CCCCCCC1)CCN1CCC(CC1)C(c1cccnc1)O
• InChI: InChI=1S/C22H35N3O2/c26-21(24-20-8-4-2-1-3-5-9-20)12-16-25-14-10-18(11-15-25)22(27)19-7-6-13-23-17-19/h6-7,13,17-18,20,22,27H,1-5,8-12,14-16H2,(H,24,26)
• InChIKey: GEYRNGLABVEEHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-3-{4-[hydroxy(pyridin-3-yl)methyl]piperidin-1-yl}propanamide
• IUPAC传统名: N-cyclooctyl-3-{4-[hydroxy(pyridin-3-yl)methyl]piperidin-1-yl}propanamide
• 别名: N-cyclooctyl-3-{4-[hydroxy(pyridin-3-yl)methyl]piperidin-1-yl}propanamide

理论计算性质

JChem

• Acid pKa: 13.977052
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7951356
• LogD (pH = 7.4): 0.8970462
• Log P: 2.355535
• 摩尔折射率: 108.3754 cm^3
• 极化性: 42.628014 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.44
• LOG S: -2.71
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6