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

• ChemBase编号: 357823
• 分子式: C21H27F3N4O2
• 平均质量: 424.4598896
• 单一同位素质量: 424.20861078
• SMILES: C1(C(=O)N2CC(N3CCN(c4cc(C(F)(F)F)ccc4)CC3)CCC2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H27F3N4O2/c22-21(23,24)15-3-1-4-16(13-15)26-9-11-27(12-10-26)17-5-2-8-28(14-17)19(30)20(6-7-20)18(25)29/h1,3-4,13,17H,2,5-12,14H2,(H2,25,29)
• InChIKey: XHAOHGLJAZXCIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.159058
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2048059
• LogD (pH = 7.4): 1.8590803
• Log P: 2.2379217
• 摩尔折射率: 107.4515 cm^3
• 极化性: 40.110718 Å^3
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -2.98
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 4