1-ethyl-4-(4-{4-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]piperidin-1-yl}benzoyl)piperazine

• ChemBase编号: 314577
• 分子式: C29H37FN4O
• 平均质量: 476.6286832
• 单一同位素质量: 476.29514004
• SMILES: C(=O)(N1CCN(CC1)CC)c1ccc(N2CCC(N3CC=C(c4ccc(cc4)F)CC3)CC2)cc1
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)N1CCC(=CC1)c1ccc(cc1)F
• InChI: InChI=1S/C29H37FN4O/c1-2-31-19-21-34(22-20-31)29(35)25-5-9-27(10-6-25)33-17-13-28(14-18-33)32-15-11-24(12-16-32)23-3-7-26(30)8-4-23/h3-11,28H,2,12-22H2,1H3
• InChIKey: KJLUJCIWPUTCIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-(4-{4-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]piperidin-1-yl}benzoyl)piperazine
• IUPAC传统名: 1-ethyl-4-(4-{4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl}benzoyl)piperazine
• 别名: 1-ethyl-4-(4-{4-[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]-1-piperidinyl}benzoyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9473743
• LogD (pH = 7.4): 2.151555
• Log P: 3.9129682
• 摩尔折射率: 143.3062 cm^3
• 极化性: 53.707348 Å^3
• 极化表面积: 30.03 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: 3
• 质子供体: 0
• Log P: 4.95
• LOG S: -5.09
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 4