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

• ChemBase编号: 372417
• 分子式: C25H37FN4O
• 平均质量: 428.5858832
• 单一同位素质量: 428.29514004
• SMILES: n1(ncc(c1)CN(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1)C(C)C
• Canonical SMILES: Fc1ccccc1CN1CCC(CC1)CN(Cc1cnn(c1)C(C)C)CC1CCCO1
• InChI: InChI=1S/C25H37FN4O/c1-20(2)30-17-22(14-27-30)16-29(19-24-7-5-13-31-24)15-21-9-11-28(12-10-21)18-23-6-3-4-8-25(23)26/h3-4,6,8,14,17,20-21,24H,5,7,9-13,15-16,18-19H2,1-2H3
• InChIKey: DIFHPKFXTWJMOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl){[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)[(1-isopropylpyrazol-4-yl)methyl](oxolan-2-ylmethyl)amine
• 别名: 1-[1-(2-fluorobenzyl)-4-piperidinyl]-N-[(1-isopropyl-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): -1.9371662
• LogD (pH = 7.4): 1.4899772
• Log P: 3.8890567
• 摩尔折射率: 136.0243 cm^3
• 极化性: 48.045242 Å^3
• 极化表面积: 33.53 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: 5
• 质子供体: 0
• Log P: 4.22
• LOG S: -2.89
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8