1-(4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}piperidin-1-yl)-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 490199
• 分子式: C22H29ClN4O
• 平均质量: 400.94486
• 单一同位素质量: 400.20298925
• SMILES: n1(nc(cc1)C)CC(=O)N1CCC(C2CN(Cc3ccc(Cl)cc3)CC2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCC(C1)C1CCN(CC1)C(=O)Cn1ccc(n1)C
• InChI: InChI=1S/C22H29ClN4O/c1-17-6-13-27(24-17)16-22(28)26-11-8-19(9-12-26)20-7-10-25(15-20)14-18-2-4-21(23)5-3-18/h2-6,13,19-20H,7-12,14-16H2,1H3
• InChIKey: NYFSLSZYUSUTSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}piperidin-1-yl)-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}piperidin-1-yl)-2-(3-methylpyrazol-1-yl)ethanone
• 别名: 4-[1-(4-chlorobenzyl)-3-pyrrolidinyl]-1-[(3-methyl-1H-pyrazol-1-yl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.48190442
• LogD (pH = 7.4): 1.1077262
• Log P: 2.7248485
• 摩尔折射率: 124.3576 cm^3
• 极化性: 43.726254 Å^3
• 极化表面积: 41.37 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: 3.5
• LOG S: -4.53
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5