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

• ChemBase编号: 577003
• 分子式: C23H34N4
• 平均质量: 366.54286
• 单一同位素质量: 366.27834711
• SMILES: c1(n(ccn1)CC)CN1CCC(C2CN(CC2)CCc2ccccc2)CC1
• Canonical SMILES: CCn1ccnc1CN1CCC(CC1)C1CCN(C1)CCc1ccccc1
• InChI: InChI=1S/C23H34N4/c1-2-27-17-12-24-23(27)19-26-14-9-21(10-15-26)22-11-16-25(18-22)13-8-20-6-4-3-5-7-20/h3-7,12,17,21-22H,2,8-11,13-16,18-19H2,1H3
• InChIKey: VDFUTKYTJIBUNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9376543
• LogD (pH = 7.4): 0.22595806
• Log P: 3.208419
• 摩尔折射率: 113.5825 cm^3
• 极化性: 43.995407 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.49
• LOG S: -3.63
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6