N-cyclohexyl-3-{[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}propanamide

• ChemBase编号: 497028
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: n1c(N2CC(O)CCC2)ccnc1NCCC(=O)NC1CCCCC1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)NCCC(=O)NC1CCCCC1
• InChI: InChI=1S/C18H29N5O2/c24-15-7-4-12-23(13-15)16-8-10-19-18(22-16)20-11-9-17(25)21-14-5-2-1-3-6-14/h8,10,14-15,24H,1-7,9,11-13H2,(H,21,25)(H,19,20,22)
• InChIKey: HMYYAYHTFNQFGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-{[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}propanamide
• IUPAC传统名: N-cyclohexyl-3-{[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}propanamide
• 别名: N-cyclohexyl-3-{[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}propanamide

理论计算性质

JChem

• Acid pKa: 14.680426
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.37148702
• LogD (pH = 7.4): 1.443374
• Log P: 1.6102636
• 摩尔折射率: 99.6248 cm^3
• 极化性: 36.987617 Å^3
• 极化表面积: 90.38 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: 3
• Log P: 2.38
• LOG S: -3.76
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 6