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

• ChemBase编号: 614519
• 分子式: C19H28ClF2N3
• 平均质量: 371.8955264
• 单一同位素质量: 371.19398203
• SMILES: c1(c(c(ccc1F)Cl)F)CN1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)Cc1c(F)ccc(c1F)Cl)C
• InChI: InChI=1S/C19H28ClF2N3/c1-14(25-11-9-23(2)10-12-25)15-5-7-24(8-6-15)13-16-18(21)4-3-17(20)19(16)22/h3-4,14-15H,5-13H2,1-2H3
• InChIKey: PLYAUKKIFQFTKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[(3-chloro-2,6-difluorophenyl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine
• IUPAC传统名: 1-(1-{1-[(3-chloro-2,6-difluorophenyl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine
• 别名: 1-{1-[1-(3-chloro-2,6-difluorobenzyl)-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): -0.86431503
• LogD (pH = 7.4): 1.3413706
• Log P: 3.5551927
• 摩尔折射率: 100.5763 cm^3
• 极化性: 38.606037 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: 2.83
• LOG S: -3.32
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4