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

• ChemBase编号: 704273
• 分子式: C25H38FN3O2
• 平均质量: 431.5865232
• 单一同位素质量: 431.29480569
• SMILES: N1(C(=O)C)CCC(N(CC2OCCC2)CC2CCN(Cc3c(F)cccc3)CC2)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C25H38FN3O2/c1-20(30)28-14-10-23(11-15-28)29(19-24-6-4-16-31-24)17-21-8-12-27(13-9-21)18-22-5-2-3-7-25(22)26/h2-3,5,7,21,23-24H,4,6,8-19H2,1H3
• InChIKey: ODGHDUVSUOMUIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.972954
• LogD (pH = 7.4): -1.5287873
• Log P: 2.2170408
• 摩尔折射率: 123.0632 cm^3
• 极化性: 47.733746 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -1.37
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7