(2R)-N-[6-(3-methoxyphenoxy)pyridin-3-yl]-2-methylpiperazine-1-carboxamide

• ChemBase编号: 538430
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: C(=O)(N1[C@@H](CNCC1)C)Nc1cnc(Oc2cc(OC)ccc2)cc1
• Canonical SMILES: COc1cccc(c1)Oc1ccc(cn1)NC(=O)N1CCNC[C@H]1C
• InChI: InChI=1S/C18H22N4O3/c1-13-11-19-8-9-22(13)18(23)21-14-6-7-17(20-12-14)25-16-5-3-4-15(10-16)24-2/h3-7,10,12-13,19H,8-9,11H2,1-2H3,(H,21,23)/t13-/m1/s1
• InChIKey: WQJINESYOQBZIC-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-[6-(3-methoxyphenoxy)pyridin-3-yl]-2-methylpiperazine-1-carboxamide
• IUPAC传统名: (2R)-N-[6-(3-methoxyphenoxy)pyridin-3-yl]-2-methylpiperazine-1-carboxamide
• 别名: (2R)-N-[6-(3-methoxyphenoxy)pyridin-3-yl]-2-methylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.3163395
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.456024
• LogD (pH = 7.4): 1.2730346
• Log P: 1.9248104
• 摩尔折射率: 95.4259 cm^3
• 极化性: 36.465084 Å^3
• 极化表面积: 75.72 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: 5
• 质子供体: 2
• Log P: 0.44
• LOG S: -2.07
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 4