1-(1-{1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine

• ChemBase编号: 411093
• 分子式: C19H29ClFN3
• 平均质量: 353.9050632
• 单一同位素质量: 353.20340384
• SMILES: N1(C(C2CCN(Cc3cc(c(cc3)F)Cl)CC2)C)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)Cc1ccc(c(c1)Cl)F)C
• InChI: InChI=1S/C19H29ClFN3/c1-15(24-11-9-22(2)10-12-24)17-5-7-23(8-6-17)14-16-3-4-19(21)18(20)13-16/h3-4,13,15,17H,5-12,14H2,1-2H3
• InChIKey: ZDQDRGXEPCSXBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine
• IUPAC传统名: 1-(1-{1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine
• 别名: 1-{1-[1-(3-chloro-4-fluorobenzyl)-4-piperidinyl]ethyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8386323
• LogD (pH = 7.4): 0.9664681
• Log P: 3.4124906
• 摩尔折射率: 100.3599 cm^3
• 极化性: 38.926918 Å^3
• 极化表面积: 9.72 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: 2.79
• LOG S: -3.15
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4