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

• ChemBase编号: 586303
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: N1(C(=O)CNC(=O)OC)CCN(Cc2ncccc2C)CC1
• Canonical SMILES: COC(=O)NCC(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C15H22N4O3/c1-12-4-3-5-16-13(12)11-18-6-8-19(9-7-18)14(20)10-17-15(21)22-2/h3-5H,6-11H2,1-2H3,(H,17,21)
• InChIKey: FRVDUALDSIOLJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.23372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6728887
• LogD (pH = 7.4): -0.1340193
• Log P: -0.12011475
• 摩尔折射率: 81.7112 cm^3
• 极化性: 31.708176 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.07
• LOG S: -1.39
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5