1-[3-(4-tert-butylbenzoyl)piperidin-1-yl]-3-(pyridin-2-yl)propan-1-one

• ChemBase编号: 319222
• 分子式: C24H30N2O2
• 平均质量: 378.5072
• 单一同位素质量: 378.23072821
• SMILES: N1(C(=O)CCc2ncccc2)CC(C(=O)c2ccc(C(C)(C)C)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)C(C)(C)C)CCc1ccccn1
• InChI: InChI=1S/C24H30N2O2/c1-24(2,3)20-11-9-18(10-12-20)23(28)19-7-6-16-26(17-19)22(27)14-13-21-8-4-5-15-25-21/h4-5,8-12,15,19H,6-7,13-14,16-17H2,1-3H3
• InChIKey: VMZYOBZBMFQOPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-tert-butylbenzoyl)piperidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• IUPAC传统名: 1-[3-(4-tert-butylbenzoyl)piperidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• 别名: (4-tert-butylphenyl){1-[3-(2-pyridinyl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.498981
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8343697
• LogD (pH = 7.4): 3.879914
• Log P: 3.8805292
• 摩尔折射率: 111.7124 cm^3
• 极化性: 43.423355 Å^3
• 极化表面积: 50.27 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: 3
• 质子供体: 0
• Log P: 3.74
• LOG S: -5.07
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 6