1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-N-[2-(1H-imidazol-4-yl)ethyl]piperidin-4-amine

• ChemBase编号: 547453
• 分子式: C16H19ClF3N5
• 平均质量: 373.8037696
• 单一同位素质量: 373.12810797
• SMILES: c1(ncc(C(F)(F)F)cc1Cl)N1CCC(CC1)NCCc1nc[nH]c1
• Canonical SMILES: Clc1cc(cnc1N1CCC(CC1)NCCc1c[nH]cn1)C(F)(F)F
• InChI: InChI=1S/C16H19ClF3N5/c17-14-7-11(16(18,19)20)8-23-15(14)25-5-2-12(3-6-25)22-4-1-13-9-21-10-24-13/h7-10,12,22H,1-6H2,(H,21,24)
• InChIKey: JWKXLYTUHXZIRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-N-[2-(1H-imidazol-4-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-N-[2-(1H-imidazol-4-yl)ethyl]piperidin-4-amine
• 别名: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-N-[2-(1H-imidazol-4-yl)ethyl]piperidin-4-amine

理论计算性质

Provided by Chembridge

• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 3.38
• LOG S: -3.8

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.453819
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3159215
• LogD (pH = 7.4): 0.048601735
• Log P: 2.5082138
• 摩尔折射率: 91.3227 cm^3
• 极化性: 33.641228 Å^3
• 极化表面积: 56.84 Å^2