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

• ChemBase编号: 691194
• 分子式: C24H35FN2O4
• 平均质量: 434.5441032
• 单一同位素质量: 434.25808583
• SMILES: N(C(=O)CCCC(=O)OC)(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: COC(=O)CCCC(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C24H35FN2O4/c1-30-24(29)10-4-9-23(28)27(18-21-7-5-15-31-21)16-19-11-13-26(14-12-19)17-20-6-2-3-8-22(20)25/h2-3,6,8,19,21H,4-5,7,9-18H2,1H3
• InChIKey: SHBIKYLGKOYBBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)carbamoyl]butanoate
• IUPAC传统名: methyl 4-[({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)carbamoyl]butanoate
• 别名: methyl 5-[{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}(tetrahydro-2-furanylmethyl)amino]-5-oxopentanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.11580405
• LogD (pH = 7.4): 1.8823891
• Log P: 2.6055603
• 摩尔折射率: 117.8755 cm^3
• 极化性: 45.889297 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.71
• LOG S: -3.52
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 10