3-[({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)carbamoyl]pyridin-1-ium-1-olate

• ChemBase编号: 776849
• 分子式: C24H30FN3O3
• 平均质量: 427.5117032
• 单一同位素质量: 427.22712006
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1)c1c[n+]([O-])ccc1
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C24H30FN3O3/c25-23-8-2-1-5-20(23)16-26-12-9-19(10-13-26)15-27(18-22-7-4-14-31-22)24(29)21-6-3-11-28(30)17-21/h1-3,5-6,8,11,17,19,22H,4,7,9-10,12-16,18H2
• InChIKey: CSSBTQQLLXYEIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)carbamoyl]pyridin-1-ium-1-olate
• IUPAC传统名: 3-[({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)carbamoyl]pyridin-1-ium-1-olate
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)nicotinamide 1-oxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.92317855
• LogD (pH = 7.4): 0.8434087
• Log P: 1.5665798
• 摩尔折射率: 119.438 cm^3
• 极化性: 44.85116 Å^3
• 极化表面积: 59.72 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: 5
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.71
• 极化表面积: 59.72 Å^2
• 可自由旋转的化学键: 7