3-(3-methoxybenzoyl)-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidine

• ChemBase编号: 557666
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1([nH]nc(c1)C)CN1CC(C(=O)c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C18H23N3O2/c1-13-9-16(20-19-13)12-21-8-4-6-15(11-21)18(22)14-5-3-7-17(10-14)23-2/h3,5,7,9-10,15H,4,6,8,11-12H2,1-2H3,(H,19,20)
• InChIKey: BNHBDQHGOGNPLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxybenzoyl)-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidine
• IUPAC传统名: 3-(3-methoxybenzoyl)-1-[(5-methyl-2H-pyrazol-3-yl)methyl]piperidine
• 别名: (3-methoxyphenyl){1-[(3-methyl-1H-pyrazol-5-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 14.601333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44548643
• LogD (pH = 7.4): 1.9033891
• Log P: 2.0957837
• 摩尔折射率: 91.2653 cm^3
• 极化性: 34.745884 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 2.72
• LOG S: -2.85
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4