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

• ChemBase编号: 543677
• 分子式: C19H30FN3
• 平均质量: 319.4600032
• 单一同位素质量: 319.2423762
• SMILES: N1(C(C2CCN(Cc3cc(F)ccc3)CC2)C)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C19H30FN3/c1-16(23-12-10-21(2)11-13-23)18-6-8-22(9-7-18)15-17-4-3-5-19(20)14-17/h3-5,14,16,18H,6-13,15H2,1-2H3
• InChIKey: AIQHOHTWWVWKSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[(3-fluorophenyl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine
• IUPAC传统名: 1-(1-{1-[(3-fluorophenyl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine
• 别名: 1-{1-[1-(3-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): -3.1321445
• LogD (pH = 7.4): -0.14143372
• Log P: 2.808446
• 摩尔折射率: 95.5551 cm^3
• 极化性: 37.04408 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: 2.09
• LOG S: -2.31
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4