N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-1-methyl-N-(oxolan-2-ylmethyl)piperidin-4-amine

• ChemBase编号: 717479
• 分子式: C24H38FN3O
• 平均质量: 403.5764232
• 单一同位素质量: 403.29989107
• SMILES: N(C1CCN(CC1)C)(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: CN1CCC(CC1)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C24H38FN3O/c1-26-12-10-22(11-13-26)28(19-23-6-4-16-29-23)17-20-8-14-27(15-9-20)18-21-5-2-3-7-24(21)25/h2-3,5,7,20,22-23H,4,6,8-19H2,1H3
• InChIKey: UUNYSQSATRMLON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-1-methyl-N-(oxolan-2-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-1-methyl-N-(oxolan-2-ylmethyl)piperidin-4-amine
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-1-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): -4.8196225
• LogD (pH = 7.4): -1.2233866
• Log P: 2.9901466
• 摩尔折射率: 118.792 cm^3
• 极化性: 46.211105 Å^3
• 极化表面积: 18.95 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: 3.45
• LOG S: -1.29
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 7