1-{4-[ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)amino]piperidin-1-yl}ethan-1-one

• ChemBase编号: 626339
• 分子式: C23H36FN3O
• 平均质量: 389.5498432
• 单一同位素质量: 389.28424101
• SMILES: N1(C(=O)C)CCC(N(CC2CN(CCc3cc(F)ccc3)CCC2)CC)CC1
• Canonical SMILES: CCN(C1CCN(CC1)C(=O)C)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C23H36FN3O/c1-3-26(23-10-14-27(15-11-23)19(2)28)18-21-7-5-12-25(17-21)13-9-20-6-4-8-22(24)16-20/h4,6,8,16,21,23H,3,5,7,9-15,17-18H2,1-2H3
• InChIKey: LOTNCPGCPJQITN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)amino]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)amino]piperidin-1-yl}ethanone
• 别名: 1-acetyl-N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.8153317
• LogD (pH = 7.4): -0.8794166
• Log P: 2.4854777
• 摩尔折射率: 114.2133 cm^3
• 极化性: 44.010883 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.95
• LOG S: -1.83
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6