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

• ChemBase编号: 354109
• 分子式: C18H21ClN4
• 平均质量: 328.83914
• 单一同位素质量: 328.14547437
• SMILES: c1(c2c(ncn1)CCC2)N1CCN(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)CN1CCN(CC1)c1ncnc2c1CCC2
• InChI: InChI=1S/C18H21ClN4/c19-15-4-1-3-14(11-15)12-22-7-9-23(10-8-22)18-16-5-2-6-17(16)20-13-21-18/h1,3-4,11,13H,2,5-10,12H2
• InChIKey: UUXFWKHLRMPMGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chlorophenyl)methyl]-4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-[(3-chlorophenyl)methyl]-4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine
• 别名: 4-[4-(3-chlorobenzyl)-1-piperazinyl]-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): 2.34541
• LogD (pH = 7.4): 3.7142303
• Log P: 3.8094757
• 摩尔折射率: 95.3893 cm^3
• 极化性: 35.77164 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.38
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3