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

• ChemBase编号: 509026
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(C(=O)CCc2ncccc2)CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C(=O)CCc1ccccn1)C
• InChI: InChI=1S/C23H28N2O3/c1-17(2)28-21-10-5-7-18(15-21)23(27)19-8-6-14-25(16-19)22(26)12-11-20-9-3-4-13-24-20/h3-5,7,9-10,13,15,17,19H,6,8,11-12,14,16H2,1-2H3
• InChIKey: IFUZPOLYPBIZCB-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-(pyridin-2-yl)propan-1-one
• IUPAC传统名: 1-[3-(3-isopropoxybenzoyl)piperidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• 别名: (3-isopropoxyphenyl){1-[3-(2-pyridinyl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.246956
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9050252
• LogD (pH = 7.4): 2.9505694
• Log P: 2.9511847
• 摩尔折射率: 108.6771 cm^3
• 极化性: 42.32785 Å^3
• 极化表面积: 59.5 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: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.37
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 6