3-(3-chlorobenzoyl)-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase编号: 795551
• 分子式: C18H22ClN3O
• 平均质量: 331.83978
• 单一同位素质量: 331.14514002
• SMILES: c1(c(n(nc1)C)C)CN1CC(C(=O)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)Cc1cnn(c1C)C
• InChI: InChI=1S/C18H22ClN3O/c1-13-16(10-20-21(13)2)12-22-8-4-6-15(11-22)18(23)14-5-3-7-17(19)9-14/h3,5,7,9-10,15H,4,6,8,11-12H2,1-2H3
• InChIKey: DBDDNZIWEPKSAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorobenzoyl)-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC传统名: 3-(3-chlorobenzoyl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidine
• 别名: (3-chlorophenyl){1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.344631
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.84846
• LogD (pH = 7.4): 2.580204
• Log P: 3.1293657
• 摩尔折射率: 105.5036 cm^3
• 极化性: 35.85511 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.26
• LOG S: -3.57
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4