4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine

• ChemBase编号: 465738
• 分子式: C22H26ClN5
• 平均质量: 395.92834
• 单一同位素质量: 395.18767354
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC(C2CN(Cc3ccc(Cl)cc3)CC2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCC(C1)C1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C22H26ClN5/c23-19-3-1-16(2-4-19)13-27-10-6-18(14-27)17-7-11-28(12-8-17)22-20-5-9-24-21(20)25-15-26-22/h1-5,9,15,17-18H,6-8,10-14H2,(H,24,25,26)
• InChIKey: OIPSFUNCYZYLJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• IUPAC传统名: 4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• 别名: 4-{4-[1-(4-chlorobenzyl)-3-pyrrolidinyl]-1-piperidinyl}-7H-pyrrolo[2,3-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 13.566784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41479847
• LogD (pH = 7.4): 2.4799373
• Log P: 4.2924404
• 摩尔折射率: 115.608 cm^3
• 极化性: 44.159492 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.74
• LOG S: -4.27
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4