1-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}-3-(pyrazin-2-yl)propan-1-one

• ChemBase编号: 854381
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)CCc2nccnc2)CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C(=O)CCc1nccnc1)C
• InChI: InChI=1S/C22H27N3O3/c1-16(2)28-20-7-3-5-17(13-20)22(27)18-6-4-12-25(15-18)21(26)9-8-19-14-23-10-11-24-19/h3,5,7,10-11,13-14,16,18H,4,6,8-9,12,15H2,1-2H3
• InChIKey: KDXQDKTZZKANTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}-3-(pyrazin-2-yl)propan-1-one
• IUPAC传统名: 1-[3-(3-isopropoxybenzoyl)piperidin-1-yl]-3-(pyrazin-2-yl)propan-1-one
• 别名: (3-isopropoxyphenyl){1-[3-(2-pyrazinyl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.246956
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7335076
• LogD (pH = 7.4): 1.7335122
• Log P: 1.7335123
• 摩尔折射率: 106.5202 cm^3
• 极化性: 41.436367 Å^3
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.44
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 6