4-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 825877
• 分子式: C16H21F3N4O2
• 平均质量: 358.3587496
• 单一同位素质量: 358.16166059
• SMILES: C(C1CN(c2cc(C(=O)N3CCN(CC3)C)ccn2)CCO1)(F)(F)F
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccnc(c1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C16H21F3N4O2/c1-21-4-6-22(7-5-21)15(24)12-2-3-20-14(10-12)23-8-9-25-13(11-23)16(17,18)19/h2-3,10,13H,4-9,11H2,1H3
• InChIKey: NHHKUGBRHJSSLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]-2-(trifluoromethyl)morpholine
• 别名: 4-{4-[(4-methylpiperazin-1-yl)carbonyl]pyridin-2-yl}-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.025379999
• LogD (pH = 7.4): 1.2973796
• Log P: 1.3995496
• 摩尔折射率: 87.7599 cm^3
• 极化性: 31.970417 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.21
• LOG S: -2.94
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 3