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

• ChemBase编号: 353479
• 分子式: C20H26ClN3O
• 平均质量: 359.89294
• 单一同位素质量: 359.17644015
• SMILES: c1(c(n(nc1)CCC)C)CN1CC(C(=O)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCCC(C1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C20H26ClN3O/c1-3-9-24-15(2)18(12-22-24)14-23-10-5-7-17(13-23)20(25)16-6-4-8-19(21)11-16/h4,6,8,11-12,17H,3,5,7,9-10,13-14H2,1-2H3
• InChIKey: KKZGAJQJDMDVKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorobenzoyl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC传统名: 3-(3-chlorobenzoyl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine
• 别名: (3-chlorophenyl){1-[(5-methyl-1-propyl-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): 1.7806392
• LogD (pH = 7.4): 3.4991663
• Log P: 4.008696
• 摩尔折射率: 114.7762 cm^3
• 极化性: 39.536575 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.31
• LOG S: -4.38
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4