methyl N-{2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}carbamate

• ChemBase编号: 567999
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: N1(c2ncccc2C)CCN(C(=O)CNC(=O)OC)CC1
• Canonical SMILES: COC(=O)NCC(=O)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C14H20N4O3/c1-11-4-3-5-15-13(11)18-8-6-17(7-9-18)12(19)10-16-14(20)21-2/h3-5H,6-10H2,1-2H3,(H,16,20)
• InChIKey: YGQBGFQQIZGTMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}carbamate
• IUPAC传统名: methyl N-{2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}carbamate
• 别名: methyl {2-[4-(3-methyl-2-pyridinyl)-1-piperazinyl]-2-oxoethyl}carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.45181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5996326
• LogD (pH = 7.4): 0.44444963
• Log P: 0.559518
• 摩尔折射率: 78.4328 cm^3
• 极化性: 29.506231 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.28
• LOG S: -2.88
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4