1-(1-{1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine

• ChemBase编号: 592591
• 分子式: C20H31ClFN3O
• 平均质量: 383.9310432
• 单一同位素质量: 383.21396853
• SMILES: N1(C(C2CCN(Cc3cc(c(c(c3)Cl)OC)F)CC2)C)CCN(CC1)C
• Canonical SMILES: COc1c(F)cc(cc1Cl)CN1CCC(CC1)C(N1CCN(CC1)C)C
• InChI: InChI=1S/C20H31ClFN3O/c1-15(25-10-8-23(2)9-11-25)17-4-6-24(7-5-17)14-16-12-18(21)20(26-3)19(22)13-16/h12-13,15,17H,4-11,14H2,1-3H3
• InChIKey: JWUIHTHTZAMMCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine
• IUPAC传统名: 1-(1-{1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine
• 别名: 1-{1-[1-(3-chloro-5-fluoro-4-methoxybenzyl)-4-piperidinyl]ethyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7435704
• LogD (pH = 7.4): 0.91496027
• Log P: 3.2548194
• 摩尔折射率: 106.8231 cm^3
• 极化性: 41.448967 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -2.75
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5