1-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 823251
• 分子式: C17H20ClN5O2
• 平均质量: 361.826
• 单一同位素质量: 361.13055259
• SMILES: n1nn(cn1)CCC(=O)N1CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)CCn1cnnn1
• InChI: InChI=1S/C17H20ClN5O2/c1-12-9-14(18)4-5-15(12)17(25)13-3-2-7-22(10-13)16(24)6-8-23-11-19-20-21-23/h4-5,9,11,13H,2-3,6-8,10H2,1H3
• InChIKey: BCTVTOXCWOYZDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.456787
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8088403
• LogD (pH = 7.4): 1.8088405
• Log P: 1.8088405
• 摩尔折射率: 107.8252 cm^3
• 极化性: 35.801983 Å^3
• 极化表面积: 80.98 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: 6
• 质子供体: 0
• Log P: 2.86
• LOG S: -2.62
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 5