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

• ChemBase编号: 505515
• 分子式: C19H24ClN3O
• 平均质量: 345.86636
• 单一同位素质量: 345.16079008
• SMILES: c1(c(nn(c1)CC)C)CN1CC(C(=O)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCCC(C1)C(=O)c1cccc(c1)Cl)C
• InChI: InChI=1S/C19H24ClN3O/c1-3-23-13-17(14(2)21-23)12-22-9-5-7-16(11-22)19(24)15-6-4-8-18(20)10-15/h4,6,8,10,13,16H,3,5,7,9,11-12H2,1-2H3
• InChIKey: CAGJMSPGJVCJNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorobenzoyl)-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC传统名: 3-(3-chlorobenzoyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidine
• 别名: (3-chlorophenyl){1-[(1-ethyl-3-methyl-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): 1.219532
• LogD (pH = 7.4): 2.9299345
• Log P: 3.4179826
• 摩尔折射率: 109.694 cm^3
• 极化性: 37.694046 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 3.79
• LOG S: -3.68
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4