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

• ChemBase编号: 332210
• 分子式: C20H27ClN4
• 平均质量: 358.90818
• 单一同位素质量: 358.19242456
• SMILES: n1c(c[nH]c1)CN1CCC(C2CN(Cc3ccc(Cl)cc3)CC2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCC(C1)C1CCN(CC1)Cc1c[nH]cn1
• InChI: InChI=1S/C20H27ClN4/c21-19-3-1-16(2-4-19)12-25-10-7-18(13-25)17-5-8-24(9-6-17)14-20-11-22-15-23-20/h1-4,11,15,17-18H,5-10,12-14H2,(H,22,23)
• InChIKey: LHEKNONCEQMITH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -3.25

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.908704
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.16139
• LogD (pH = 7.4): 0.9321603
• Log P: 2.951624
• 摩尔折射率: 104.1378 cm^3
• 极化性: 40.447906 Å^3
• 极化表面积: 35.16 Å^2