N-[2-(1H-imidazol-4-yl)ethyl]-3-(1-methylpiperidin-3-yl)propanamide

• ChemBase编号: 389559
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: n1c(c[nH]c1)CCNC(=O)CCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C14H24N4O/c1-18-8-2-3-12(10-18)4-5-14(19)16-7-6-13-9-15-11-17-13/h9,11-12H,2-8,10H2,1H3,(H,15,17)(H,16,19)
• InChIKey: PYYPDJKGVJEYSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-3-(1-methylpiperidin-3-yl)propanamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-3-(1-methylpiperidin-3-yl)propanamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-3-(1-methyl-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.101318
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.7171555
• LogD (pH = 7.4): -1.4310185
• Log P: 0.31562516
• 摩尔折射率: 75.9326 cm^3
• 极化性: 29.404211 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: -0.03
• LOG S: -2.41
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6