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

• ChemBase编号: 515109
• 分子式: C23H33FN4O
• 平均质量: 400.5327232
• 单一同位素质量: 400.26383992
• SMILES: c1(cn(nc1)C)CN(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: Cn1ncc(c1)CN(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C23H33FN4O/c1-26-14-20(13-25-26)16-28(18-22-6-4-12-29-22)15-19-8-10-27(11-9-19)17-21-5-2-3-7-23(21)24/h2-3,5,7,13-14,19,22H,4,6,8-12,15-18H2,1H3
• InChIKey: JIOLPHMDISJHGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)[(1-methyl-1H-pyrazol-4-yl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)[(1-methylpyrazol-4-yl)methyl](oxolan-2-ylmethyl)amine
• 别名: 1-[1-(2-fluorobenzyl)-4-piperidinyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7142997
• LogD (pH = 7.4): 0.71047634
• Log P: 3.1156735
• 摩尔折射率: 126.8569 cm^3
• 极化性: 44.362587 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.38
• LOG S: -2.3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8