N-[2,2-dimethyl-3-(morpholin-4-yl)propyl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine

• ChemBase编号: 818417
• 分子式: C20H31F3N4O
• 平均质量: 400.4815496
• 单一同位素质量: 400.24499629
• SMILES: C(c1cnc(N2CC(NCC(CN3CCOCC3)(C)C)CCC2)cc1)(F)(F)F
• Canonical SMILES: CC(CN1CCOCC1)(CNC1CCCN(C1)c1ccc(cn1)C(F)(F)F)C
• InChI: InChI=1S/C20H31F3N4O/c1-19(2,15-26-8-10-28-11-9-26)14-25-17-4-3-7-27(13-17)18-6-5-16(12-24-18)20(21,22)23/h5-6,12,17,25H,3-4,7-11,13-15H2,1-2H3
• InChIKey: MDDDSCQLRXPVRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2,2-dimethyl-3-(morpholin-4-yl)propyl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine
• IUPAC传统名: N-[2,2-dimethyl-3-(morpholin-4-yl)propyl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine
• 别名: N-[2,2-dimethyl-3-(4-morpholinyl)propyl]-1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6589123
• LogD (pH = 7.4): 0.75332606
• Log P: 3.2688634
• 摩尔折射率: 105.2708 cm^3
• 极化性: 39.646492 Å^3
• 极化表面积: 40.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.95
• LOG S: -3.57
• 极化表面积: 40.63 Å^2
• 可自由旋转的化学键: 6