4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase编号: 456762
• 分子式: C22H31ClN4
• 平均质量: 386.96134
• 单一同位素质量: 386.22372469
• SMILES: c1(c(n(nc1)C)C)CN1CCC(C2CN(Cc3ccc(Cl)cc3)CC2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCC(C1)C1CCN(CC1)Cc1cnn(c1C)C
• InChI: InChI=1S/C22H31ClN4/c1-17-21(13-24-25(17)2)16-26-10-7-19(8-11-26)20-9-12-27(15-20)14-18-3-5-22(23)6-4-18/h3-6,13,19-20H,7-12,14-16H2,1-2H3
• InChIKey: UKZODUDAJMGZNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.380056
• LogD (pH = 7.4): 0.92470855
• Log P: 3.6160436
• 摩尔折射率: 125.7583 cm^3
• 极化性: 43.966316 Å^3
• 极化表面积: 24.3 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: 4.02
• LOG S: -4.35
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5