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

• ChemBase编号: 771388
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: C(=O)(c1c(cco1)C)N(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1occc1C)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C23H32N2O4/c1-18-10-14-29-22(18)23(26)25(13-15-27-2)16-19-8-11-24(12-9-19)17-20-6-4-5-7-21(20)28-3/h4-7,10,14,19H,8-9,11-13,15-17H2,1-3H3
• InChIKey: YTVXBHYWPSOCFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-3-methylfuran-2-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-3-methylfuran-2-carboxamide
• 别名: N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-3-methyl-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.058435272
• LogD (pH = 7.4): 1.8231863
• Log P: 2.8521395
• 摩尔折射率: 114.7503 cm^3
• 极化性: 43.81299 Å^3
• 极化表面积: 55.15 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: 5
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.01
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 7