4-{1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidine-4-carbonyl}morpholine

• ChemBase编号: 453135
• 分子式: C17H23F3N4O2
• 平均质量: 372.3853296
• 单一同位素质量: 372.17731066
• SMILES: c1(N2CCC(C(=O)N3CCOCC3)CC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: O=C(N1CCOCC1)C1CCN(CC1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C17H23F3N4O2/c18-17(19,20)5-1-14-2-6-21-16(22-14)24-7-3-13(4-8-24)15(25)23-9-11-26-12-10-23/h2,6,13H,1,3-5,7-12H2
• InChIKey: YZZZUMVNBVEYDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidine-4-carbonyl}morpholine
• IUPAC传统名: 4-{1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidine-4-carbonyl}morpholine
• 别名: 4-({1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl}carbonyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7879726
• LogD (pH = 7.4): 1.7980907
• Log P: 1.7982212
• 摩尔折射率: 90.7716 cm^3
• 极化性: 33.382965 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.67
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4