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

• ChemBase编号: 341016
• 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)CN1CCC(C2CN(CC2)CCc2ccccc2)CC1
• Canonical SMILES: Cc1n[nH]c(c1)CN1CCC(CC1)C1CCN(C1)CCc1ccccc1
• InChI: InChI=1S/C22H32N4/c1-18-15-22(24-23-18)17-26-12-8-20(9-13-26)21-10-14-25(16-21)11-7-19-5-3-2-4-6-19/h2-6,15,20-21H,7-14,16-17H2,1H3,(H,23,24)
• InChIKey: SIBLJMHFCNXVDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.609195
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6799705
• LogD (pH = 7.4): -0.2270859
• 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: -3.98
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6