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

• ChemBase编号: 324967
• 分子式: C22H28ClN3O2
• 平均质量: 401.92962
• 单一同位素质量: 401.18700483
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC(C(=O)c2c(cc(cc2)Cl)C)CCC1)C)C
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C22H28ClN3O2/c1-14-12-18(23)7-8-19(14)22(28)17-6-5-11-26(13-17)21(27)10-9-20-15(2)24-25(4)16(20)3/h7-8,12,17H,5-6,9-11,13H2,1-4H3
• InChIKey: HGORDVPVYOFOPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: (4-chloro-2-methylphenyl){1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.456797
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5529666
• LogD (pH = 7.4): 3.5554552
• Log P: 3.5554872
• 摩尔折射率: 124.1178 cm^3
• 极化性: 42.76184 Å^3
• 极化表面积: 55.2 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: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -5.68
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5