1-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 399463
• 分子式: C18H28FN5O2
• 平均质量: 365.4456232
• 单一同位素质量: 365.22270338
• SMILES: c1(N2CCC(N3CC(C(=O)NCCOC)CCC3)CC2)ncc(cn1)F
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)c1ncc(cn1)F
• InChI: InChI=1S/C18H28FN5O2/c1-26-10-6-20-17(25)14-3-2-7-24(13-14)16-4-8-23(9-5-16)18-21-11-15(19)12-22-18/h11-12,14,16H,2-10,13H2,1H3,(H,20,25)
• InChIKey: GYJVTLHCQKVRKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• 别名: 1'-(5-fluoropyrimidin-2-yl)-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.50166
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7640479
• LogD (pH = 7.4): -1.4327698
• Log P: 0.60484946
• 摩尔折射率: 98.7547 cm^3
• 极化性: 37.15443 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.21
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6