N-[2-(2-chlorophenyl)-1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 431351
• 分子式: C28H31ClN2O3
• 平均质量: 479.01034
• 单一同位素质量: 478.20232054
• SMILES: C(=O)(N(C(Cc1c(Cl)cccc1)C1CCN(Cc2cc3c(OCC3)cc2)CC1)C)c1occc1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1ccc2c(c1)CCO2)Cc1ccccc1Cl)C)c1ccco1
• InChI: InChI=1S/C28H31ClN2O3/c1-30(28(32)27-7-4-15-33-27)25(18-22-5-2-3-6-24(22)29)21-10-13-31(14-11-21)19-20-8-9-26-23(17-20)12-16-34-26/h2-9,15,17,21,25H,10-14,16,18-19H2,1H3
• InChIKey: PEGKUWWSSYZBEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenyl)-1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
• IUPAC传统名: N-[2-(2-chlorophenyl)-1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
• 别名: N-{2-(2-chlorophenyl)-1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-piperidinyl]ethyl}-N-methyl-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1946673
• LogD (pH = 7.4): 3.938546
• Log P: 5.102528
• 摩尔折射率: 135.8178 cm^3
• 极化性: 52.00417 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.89
• LOG S: -5.05
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7