1-(morpholine-4-carbonyl)-N-[4-(trifluoromethyl)pyrimidin-2-yl]azepan-3-amine

• ChemBase编号: 757468
• 分子式: C16H22F3N5O2
• 平均质量: 373.3733896
• 单一同位素质量: 373.17255963
• SMILES: C(=O)(N1CC(Nc2nc(C(F)(F)F)ccn2)CCCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)N1CCCCC(C1)Nc1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C16H22F3N5O2/c17-16(18,19)13-4-5-20-14(22-13)21-12-3-1-2-6-24(11-12)15(25)23-7-9-26-10-8-23/h4-5,12H,1-3,6-11H2,(H,20,21,22)
• InChIKey: FHCHIKYDGLNVAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(morpholine-4-carbonyl)-N-[4-(trifluoromethyl)pyrimidin-2-yl]azepan-3-amine
• IUPAC传统名: 1-(morpholine-4-carbonyl)-N-[4-(trifluoromethyl)pyrimidin-2-yl]azepan-3-amine
• 别名: 1-(morpholin-4-ylcarbonyl)-N-[4-(trifluoromethyl)pyrimidin-2-yl]azepan-3-amine

理论计算性质

JChem

• Acid pKa: 14.32967
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5152712
• LogD (pH = 7.4): 1.5159677
• Log P: 1.5159767
• 摩尔折射率: 90.1109 cm^3
• 极化性: 32.80622 Å^3
• 极化表面积: 70.59 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: 1
• Log P: 1.15
• LOG S: -2.9
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3