1-(1-cyclopropanecarbonylpiperidin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 585051
• 分子式: C20H26F3N3O
• 平均质量: 381.4351496
• 单一同位素质量: 381.20279713
• SMILES: N1(C(=O)C2CC2)CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F)C1CC1
• InChI: InChI=1S/C20H26F3N3O/c21-20(22,23)16-3-1-4-17(13-16)24-9-11-25(12-10-24)18-5-2-8-26(14-18)19(27)15-6-7-15/h1,3-4,13,15,18H,2,5-12,14H2
• InChIKey: WEGQSZARWOTCBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-[1-(cyclopropylcarbonyl)-3-piperidinyl]-4-[3-(trifluoromethyl)phenyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2358156
• LogD (pH = 7.4): 2.900906
• Log P: 3.2971573
• 摩尔折射率: 99.4111 cm^3
• 极化性: 36.98279 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.92
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3