4-(4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}piperidin-1-yl)-5,6-dimethylpyrimidine

• ChemBase编号: 333743
• 分子式: C22H29ClN4
• 平均质量: 384.94546
• 单一同位素质量: 384.20807463
• SMILES: c1(c(c(ncn1)C)C)N1CCC(C2CN(Cc3ccc(Cl)cc3)CC2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCC(C1)C1CCN(CC1)c1ncnc(c1C)C
• InChI: InChI=1S/C22H29ClN4/c1-16-17(2)24-15-25-22(16)27-11-8-19(9-12-27)20-7-10-26(14-20)13-18-3-5-21(23)6-4-18/h3-6,15,19-20H,7-14H2,1-2H3
• InChIKey: PNNLMZRSRUGZKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}piperidin-1-yl)-5,6-dimethylpyrimidine
• IUPAC传统名: 4-(4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}piperidin-1-yl)-5,6-dimethylpyrimidine
• 别名: 4-{4-[1-(4-chlorobenzyl)-3-pyrrolidinyl]-1-piperidinyl}-5,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7895516
• LogD (pH = 7.4): 2.8429084
• Log P: 4.471008
• 摩尔折射率: 114.2016 cm^3
• 极化性: 43.140858 Å^3
• 极化表面积: 32.26 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: 0
• Log P: 4.1
• LOG S: -4.5
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4