4-{1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}-1-(2-phenylethyl)piperidine

• ChemBase编号: 581543
• 分子式: C22H32N4
• 平均质量: 352.51628
• 单一同位素质量: 352.26269704
• SMILES: c1([nH]nc(c1)C)CN1CC(C2CCN(CC2)CCc2ccccc2)CC1
• Canonical SMILES: Cc1n[nH]c(c1)CN1CCC(C1)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C22H32N4/c1-18-15-22(24-23-18)17-26-14-10-21(16-26)20-8-12-25(13-9-20)11-7-19-5-3-2-4-6-19/h2-6,15,20-21H,7-14,16-17H2,1H3,(H,23,24)
• InChIKey: WWDMHFFWLDGIAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}-1-(2-phenylethyl)piperidine
• IUPAC传统名: 4-{1-[(5-methyl-2H-pyrazol-3-yl)methyl]pyrrolidin-3-yl}-1-(2-phenylethyl)piperidine
• 别名: 4-{1-[(3-methyl-1H-pyrazol-5-yl)methyl]-3-pyrrolidinyl}-1-(2-phenylethyl)piperidine

理论计算性质

JChem

• Acid pKa: 14.609177
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.185173
• LogD (pH = 7.4): -0.17447928
• Log P: 3.028794
• 摩尔折射率: 109.8118 cm^3
• 极化性: 42.143112 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.04
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6