1-(1-{1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine

• ChemBase编号: 739296
• 分子式: C20H31ClFN3
• 平均质量: 367.9316432
• 单一同位素质量: 367.21905391
• SMILES: c1(c(c(ccc1F)C)Cl)CN1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)Cc1c(F)ccc(c1Cl)C)C
• InChI: InChI=1S/C20H31ClFN3/c1-15-4-5-19(22)18(20(15)21)14-24-8-6-17(7-9-24)16(2)25-12-10-23(3)11-13-25/h4-5,16-17H,6-14H2,1-3H3
• InChIKey: JAOHYMAKHBFVEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine
• IUPAC传统名: 1-(1-{1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine
• 别名: 1-{1-[1-(2-chloro-6-fluoro-3-methylbenzyl)-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): -1.2550099
• LogD (pH = 7.4): 1.5132778
• Log P: 3.9259121
• 摩尔折射率: 105.4011 cm^3
• 极化性: 40.671005 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: 2.7
• LOG S: -3.18
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4