1-[4-(pyridin-2-yl)piperazin-1-yl]-3-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}propan-1-one

• ChemBase编号: 594536
• 分子式: C23H28F3N5O
• 平均质量: 447.4965296
• 单一同位素质量: 447.2245952
• SMILES: C(c1cnc(N2CC(CCC(=O)N3CCN(c4ncccc4)CC3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C23H28F3N5O/c24-23(25,26)19-7-8-21(28-16-19)31-11-3-4-18(17-31)6-9-22(32)30-14-12-29(13-15-30)20-5-1-2-10-27-20/h1-2,5,7-8,10,16,18H,3-4,6,9,11-15,17H2
• InChIKey: ITZZIZKUHLQDQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(pyridin-2-yl)piperazin-1-yl]-3-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}propan-1-one
• IUPAC传统名: 1-[4-(pyridin-2-yl)piperazin-1-yl]-3-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}propan-1-one
• 别名: 1-(2-pyridinyl)-4-(3-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}propanoyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8160284
• LogD (pH = 7.4): 3.83056
• Log P: 3.8755922
• 摩尔折射率: 118.4187 cm^3
• 极化性: 43.30006 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.59
• LOG S: -6.94
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5