N-[2-(1-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}piperidin-2-yl)ethyl]acetamide

• ChemBase编号: 584219
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(ncc(CN2C(CCNC(=O)C)CCCC2)cn1)N1CCCCC1
• Canonical SMILES: CC(=O)NCCC1CCCCN1Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C19H31N5O/c1-16(25)20-9-8-18-7-3-6-12-24(18)15-17-13-21-19(22-14-17)23-10-4-2-5-11-23/h13-14,18H,2-12,15H2,1H3,(H,20,25)
• InChIKey: IWRGILHHJFSXOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}piperidin-2-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(1-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}piperidin-2-yl)ethyl]acetamide
• 别名: N-[2-(1-{[2-(1-piperidinyl)-5-pyrimidinyl]methyl}-2-piperidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.464926
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.90511835
• LogD (pH = 7.4): 0.864638
• Log P: 1.620284
• 摩尔折射率: 101.8528 cm^3
• 极化性: 38.57507 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 1.59
• LOG S: -3.08
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6