N-[(1-cyclohexylpiperidin-3-yl)methyl]-3-hydroxy-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 618666
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(CC(CN(C(=O)CCO)Cc2cnccc2)CCC1)C1CCCCC1
• Canonical SMILES: OCCC(=O)N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C21H33N3O2/c25-13-10-21(26)24(15-18-6-4-11-22-14-18)17-19-7-5-12-23(16-19)20-8-2-1-3-9-20/h4,6,11,14,19-20,25H,1-3,5,7-10,12-13,15-17H2
• InChIKey: PPVRMPSTYAERCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-3-hydroxy-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-3-hydroxy-N-(pyridin-3-ylmethyl)propanamide
• 别名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-3-hydroxy-N-(pyridin-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.771103
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8546253
• LogD (pH = 7.4): -0.89573807
• Log P: 1.6718633
• 摩尔折射率: 104.3011 cm^3
• 极化性: 40.787575 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.06
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7