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

• ChemBase编号: 717107
• 分子式: C23H33FN4O
• 平均质量: 400.5327232
• 单一同位素质量: 400.26383992
• SMILES: n1c(c[nH]c1C)CN(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: Fc1ccccc1CN1CCC(CC1)CN(Cc1c[nH]c(n1)C)CC1CCCO1
• InChI: InChI=1S/C23H33FN4O/c1-18-25-13-21(26-18)16-28(17-22-6-4-12-29-22)14-19-8-10-27(11-9-19)15-20-5-2-3-7-23(20)24/h2-3,5,7,13,19,22H,4,6,8-12,14-17H2,1H3,(H,25,26)
• InChIKey: BTUATNRNENWUIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4425955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.17451
• LogD (pH = 7.4): 1.1449429
• Log P: 2.7738802
• 摩尔折射率: 114.8268 cm^3
• 极化性: 44.372837 Å^3
• 极化表面积: 44.39 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: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -2.66
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 8