2-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidine-1-carbonyl)pyrazine

• ChemBase编号: 566114
• 分子式: C21H24F3N5O
• 平均质量: 419.4433696
• 单一同位素质量: 419.19329507
• SMILES: N1(C(=O)c2nccnc2)CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: O=C(c1cnccn1)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H24F3N5O/c22-21(23,24)16-3-1-4-17(13-16)27-9-11-28(12-10-27)18-5-2-8-29(15-18)20(30)19-14-25-6-7-26-19/h1,3-4,6-7,13-14,18H,2,5,8-12,15H2
• InChIKey: JJNKBYJHDHBSLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidine-1-carbonyl)pyrazine
• IUPAC传统名: 2-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidine-1-carbonyl)pyrazine
• 别名: 2-[(3-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-1-piperidinyl)carbonyl]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5519563
• LogD (pH = 7.4): 2.0809317
• Log P: 2.322041
• 摩尔折射率: 107.9966 cm^3
• 极化性: 39.822365 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.99
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3