4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-1-[(1-ethyl-1H-imidazol-5-yl)methyl]piperidine

• ChemBase编号: 499508
• 分子式: C22H31ClN4
• 平均质量: 386.96134
• 单一同位素质量: 386.22372469
• SMILES: c1(n(cnc1)CC)CN1CCC(C2CN(Cc3ccc(Cl)cc3)CC2)CC1
• Canonical SMILES: CCn1cncc1CN1CCC(CC1)C1CCN(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H31ClN4/c1-2-27-17-24-13-22(27)16-25-10-7-19(8-11-25)20-9-12-26(15-20)14-18-3-5-21(23)6-4-18/h3-6,13,17,19-20H,2,7-12,14-16H2,1H3
• InChIKey: LDWBTSQOZODOAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-1-[(1-ethyl-1H-imidazol-5-yl)methyl]piperidine
• IUPAC传统名: 4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-1-[(3-ethylimidazol-4-yl)methyl]piperidine
• 别名: 4-[1-(4-chlorobenzyl)-3-pyrrolidinyl]-1-[(1-ethyl-1H-imidazol-5-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1567674
• LogD (pH = 7.4): 1.0275254
• Log P: 3.3706372
• 摩尔折射率: 114.1828 cm^3
• 极化性: 44.0527 Å^3
• 极化表面积: 24.3 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: 4
• 质子供体: 0
• Log P: 4.06
• LOG S: -3.68
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5