1-(1-{1-[4-(difluoromethoxy)benzoyl]piperidin-4-yl}ethyl)-4-methylpiperazine

• ChemBase编号: 598968
• 分子式: C20H29F2N3O2
• 平均质量: 381.4599664
• 单一同位素质量: 381.22278362
• SMILES: C(=O)(N1CCC(C(N2CCN(CC2)C)C)CC1)c1ccc(OC(F)F)cc1
• Canonical SMILES: CC(N1CCN(CC1)C)C1CCN(CC1)C(=O)c1ccc(cc1)OC(F)F
• InChI: InChI=1S/C20H29F2N3O2/c1-15(24-13-11-23(2)12-14-24)16-7-9-25(10-8-16)19(26)17-3-5-18(6-4-17)27-20(21)22/h3-6,15-16,20H,7-14H2,1-2H3
• InChIKey: KHYNLXUFNCYRHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[4-(difluoromethoxy)benzoyl]piperidin-4-yl}ethyl)-4-methylpiperazine
• IUPAC传统名: 1-(1-{1-[4-(difluoromethoxy)benzoyl]piperidin-4-yl}ethyl)-4-methylpiperazine
• 别名: 1-(1-{1-[4-(difluoromethoxy)benzoyl]-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): -0.54320323
• LogD (pH = 7.4): 0.8712181
• Log P: 2.7914267
• 摩尔折射率: 102.1399 cm^3
• 极化性: 38.80622 Å^3
• 极化表面积: 36.02 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: 1.43
• LOG S: -3.2
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5