4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine

• ChemBase编号: 769262
• 分子式: C23H29ClN4
• 平均质量: 396.95616
• 单一同位素质量: 396.20807463
• SMILES: c1(c2c(ncn1)CCC2)N1CCC(C2CN(Cc3ccc(Cl)cc3)CC2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCC(C1)C1CCN(CC1)c1ncnc2c1CCC2
• InChI: InChI=1S/C23H29ClN4/c24-20-6-4-17(5-7-20)14-27-11-8-19(15-27)18-9-12-28(13-10-18)23-21-2-1-3-22(21)25-16-26-23/h4-7,16,18-19H,1-3,8-15H2
• InChIKey: SOZJVGJQTJNNBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine
• IUPAC传统名: 4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine
• 别名: 4-{4-[1-(4-chlorobenzyl)-3-pyrrolidinyl]-1-piperidinyl}-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1783693
• LogD (pH = 7.4): 3.0846224
• Log P: 4.707818
• 摩尔折射率: 117.0263 cm^3
• 极化性: 44.251682 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: 4.31
• LOG S: -4.77
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4