3-(1-methyl-1H-pyrazol-4-yl)-1-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 675317
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(C(=O)CCc2cn(nc2)C)CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C(=O)CCc1cnn(c1)C)C
• InChI: InChI=1S/C22H29N3O3/c1-16(2)28-20-8-4-6-18(12-20)22(27)19-7-5-11-25(15-19)21(26)10-9-17-13-23-24(3)14-17/h4,6,8,12-14,16,19H,5,7,9-11,15H2,1-3H3
• InChIKey: OLEOXKOJHPTLGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-4-yl)-1-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 1-[3-(3-isopropoxybenzoyl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: (3-isopropoxyphenyl){1-[3-(1-methyl-1H-pyrazol-4-yl)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): 2.7226977
• LogD (pH = 7.4): 2.7228
• Log P: 2.7228012
• 摩尔折射率: 120.1612 cm^3
• 极化性: 41.798416 Å^3
• 极化表面积: 64.43 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: 2.36
• LOG S: -4.36
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6