N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-3-(furan-2-yl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 789153
• 分子式: C25H33FN2O3
• 平均质量: 428.5395232
• 单一同位素质量: 428.24752115
• SMILES: N(C(=O)CCc1occc1)(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F)CCc1ccco1
• InChI: InChI=1S/C25H33FN2O3/c26-24-8-2-1-5-21(24)18-27-13-11-20(12-14-27)17-28(19-23-7-4-16-31-23)25(29)10-9-22-6-3-15-30-22/h1-3,5-6,8,15,20,23H,4,7,9-14,16-19H2
• InChIKey: WTQNXZPYVMZAKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.88372636
• LogD (pH = 7.4): 2.6503112
• Log P: 3.3734825
• 摩尔折射率: 119.4799 cm^3
• 极化性: 46.036366 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.04
• LOG S: -3.66
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 9