(2,1,3-benzoxadiazol-4-ylmethyl)({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amine

• ChemBase编号: 419552
• 分子式: C25H31FN4O2
• 平均质量: 438.5376432
• 单一同位素质量: 438.24310447
• SMILES: c12c(CN(CC3OCCC3)CC3CCN(Cc4c(F)cccc4)CC3)cccc1non2
• Canonical SMILES: Fc1ccccc1CN1CCC(CC1)CN(Cc1cccc2c1non2)CC1CCCO1
• InChI: InChI=1S/C25H31FN4O2/c26-23-8-2-1-5-20(23)16-29-12-10-19(11-13-29)15-30(18-22-7-4-14-31-22)17-21-6-3-9-24-25(21)28-32-27-24/h1-3,5-6,8-9,19,22H,4,7,10-18H2
• InChIKey: IQHDGLBJNUCWEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-4-ylmethyl)({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amine
• IUPAC传统名: (2,1,3-benzoxadiazol-4-ylmethyl)({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amine
• 别名: (2,1,3-benzoxadiazol-4-ylmethyl){[1-(2-fluorobenzyl)-4-piperidinyl]methyl}(tetrahydro-2-furanylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0705798
• LogD (pH = 7.4): 0.93969566
• Log P: 4.037836
• 摩尔折射率: 124.0303 cm^3
• 极化性: 48.436455 Å^3
• 极化表面积: 54.63 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: 6
• 质子供体: 0
• Log P: 4.88
• LOG S: -1.56
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 8