3-(1H-1,2,3,4-tetrazol-1-yl)-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 782951
• 分子式: C17H18F3N5O2
• 平均质量: 381.3523296
• 单一同位素质量: 381.1412595
• SMILES: n1nn(cn1)CCC(=O)N1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F)CCn1cnnn1
• InChI: InChI=1S/C17H18F3N5O2/c18-17(19,20)14-5-1-3-12(9-14)16(27)13-4-2-7-24(10-13)15(26)6-8-25-11-21-22-23-25/h1,3,5,9,11,13H,2,4,6-8,10H2
• InChIKey: MRSSBHPUYISDJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,3,4-tetrazol-1-yl)-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(1,2,3,4-tetrazol-1-yl)-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one
• 别名: {1-[3-(1H-tetrazol-1-yl)propanoyl]-3-piperidinyl}[3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.2589
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5692227
• LogD (pH = 7.4): 1.5692229
• Log P: 1.5692229
• 摩尔折射率: 103.9529 cm^3
• 极化性: 33.35848 Å^3
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.59
• LOG S: -2.96
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 5