N-[2-(2-chlorophenyl)-1-{1-[(3-methoxyphenyl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 462996
• 分子式: C27H31ClN2O3
• 平均质量: 466.99964
• 单一同位素质量: 466.20232054
• SMILES: C(=O)(N(C(Cc1c(Cl)cccc1)C1CCN(Cc2cc(OC)ccc2)CC1)C)c1occc1
• Canonical SMILES: COc1cccc(c1)CN1CCC(CC1)C(N(C(=O)c1ccco1)C)Cc1ccccc1Cl
• InChI: InChI=1S/C27H31ClN2O3/c1-29(27(31)26-11-6-16-33-26)25(18-22-8-3-4-10-24(22)28)21-12-14-30(15-13-21)19-20-7-5-9-23(17-20)32-2/h3-11,16-17,21,25H,12-15,18-19H2,1-2H3
• InChIKey: DSCHPUFRHORVHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenyl)-1-{1-[(3-methoxyphenyl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide
• IUPAC传统名: N-[2-(2-chlorophenyl)-1-{1-[(3-methoxyphenyl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide
• 别名: N-{2-(2-chlorophenyl)-1-[1-(3-methoxybenzyl)-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): 2.1823485
• LogD (pH = 7.4): 3.932556
• Log P: 5.0626397
• 摩尔折射率: 132.5082 cm^3
• 极化性: 50.969414 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.75
• LOG S: -4.56
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7