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

• ChemBase编号: 677443
• 分子式: C23H33FN2O4
• 平均质量: 420.5175232
• 单一同位素质量: 420.24243577
• SMILES: N(C(=O)CCC(=O)OC)(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: COC(=O)CCC(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C23H33FN2O4/c1-29-23(28)9-8-22(27)26(17-20-6-4-14-30-20)15-18-10-12-25(13-11-18)16-19-5-2-3-7-21(19)24/h2-3,5,7,18,20H,4,6,8-17H2,1H3
• InChIKey: QLAFBHGQVSOGKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.32876438
• LogD (pH = 7.4): 1.4378203
• Log P: 2.1609917
• 摩尔折射率: 113.2745 cm^3
• 极化性: 44.054 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.46
• LOG S: -2.93
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 9