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

• ChemBase编号: 466397
• 分子式: C21H29ClN4
• 平均质量: 372.93476
• 单一同位素质量: 372.20807463
• SMILES: c1(cn(nc1)C)CN1CCC(C2CN(Cc3ccc(Cl)cc3)CC2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCC(C1)C1CCN(CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C21H29ClN4/c1-24-13-18(12-23-24)15-25-9-6-19(7-10-25)20-8-11-26(16-20)14-17-2-4-21(22)5-3-17/h2-5,12-13,19-20H,6-11,14-16H2,1H3
• InChIKey: DHAWIYNFQGKKQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.403357
• LogD (pH = 7.4): 0.9276715
• Log P: 3.4164822
• 摩尔折射率: 120.6086 cm^3
• 极化性: 42.20251 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.8
• LOG S: -3.76
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5