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

• ChemBase编号: 478644
• 分子式: C27H35FN2O2
• 平均质量: 438.5774032
• 单一同位素质量: 438.26825659
• SMILES: N1(Cc2c(F)cccc2)CCC(CN(Cc2cc(C(=O)C)ccc2)CC2OCCC2)CC1
• Canonical SMILES: Fc1ccccc1CN1CCC(CC1)CN(Cc1cccc(c1)C(=O)C)CC1CCCO1
• InChI: InChI=1S/C27H35FN2O2/c1-21(31)24-8-4-6-23(16-24)18-30(20-26-9-5-15-32-26)17-22-11-13-29(14-12-22)19-25-7-2-3-10-27(25)28/h2-4,6-8,10,16,22,26H,5,9,11-15,17-20H2,1H3
• InChIKey: MWSLGZZIFXOGJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amino]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amino]methyl}phenyl)ethanone
• 别名: 1-(3-{[{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}(tetrahydro-2-furanylmethyl)amino]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.060518
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4226593
• LogD (pH = 7.4): 2.075813
• Log P: 4.245461
• 摩尔折射率: 128.3563 cm^3
• 极化性: 49.530487 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.7
• LOG S: -3.11
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9