2-methyl-5-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidine-1-carbonyl)pyrazine

• ChemBase编号: 759077
• 分子式: C22H26F3N5O
• 平均质量: 433.4699496
• 单一同位素质量: 433.20894514
• SMILES: N1(C(=O)c2ncc(nc2)C)CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H26F3N5O/c1-16-13-27-20(14-26-16)21(31)30-7-3-6-19(15-30)29-10-8-28(9-11-29)18-5-2-4-17(12-18)22(23,24)25/h2,4-5,12-14,19H,3,6-11,15H2,1H3
• InChIKey: DTWLVHHWYWKFTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidine-1-carbonyl)pyrazine
• IUPAC传统名: 2-methyl-5-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidine-1-carbonyl)pyrazine
• 别名: 2-methyl-5-[(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): 0.66187686
• LogD (pH = 7.4): 2.2026958
• Log P: 2.453411
• 摩尔折射率: 112.5881 cm^3
• 极化性: 41.574253 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: 2.29
• LOG S: -4.9
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3