4-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-1-(2-phenylethyl)piperidine

• ChemBase编号: 537256
• 分子式: C21H30N4
• 平均质量: 338.4897
• 单一同位素质量: 338.24704698
• SMILES: N1(CC(C2CCN(CC2)CCc2ccccc2)CC1)Cc1ncc[nH]1
• Canonical SMILES: c1ccc(cc1)CCN1CCC(CC1)C1CCN(C1)Cc1ncc[nH]1
• InChI: InChI=1S/C21H30N4/c1-2-4-18(5-3-1)6-12-24-13-7-19(8-14-24)20-9-15-25(16-20)17-21-22-10-11-23-21/h1-5,10-11,19-20H,6-9,12-17H2,(H,22,23)
• InChIKey: PVUIYDYLOROCKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8485243
• LogD (pH = 7.4): 0.0020319289
• Log P: 2.6279352
• 摩尔折射率: 103.9372 cm^3
• 极化性: 40.38742 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: 2.94
• LOG S: -3.32
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6