2-(diethylamino)-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylacetamide

• ChemBase编号: 542708
• 分子式: C22H37N3O2
• 平均质量: 375.54808
• 单一同位素质量: 375.28857744
• SMILES: C(=O)(N(CC1CCN(CCc2c(OC)cccc2)CC1)C)CN(CC)CC
• Canonical SMILES: CCN(CC(=O)N(CC1CCN(CC1)CCc1ccccc1OC)C)CC
• InChI: InChI=1S/C22H37N3O2/c1-5-24(6-2)18-22(26)23(3)17-19-11-14-25(15-12-19)16-13-20-9-7-8-10-21(20)27-4/h7-10,19H,5-6,11-18H2,1-4H3
• InChIKey: KQYYCFCEZZDNNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(diethylamino)-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylacetamide
• IUPAC传统名: 2-(diethylamino)-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylacetamide
• 别名: N~2~,N~2~-diethyl-N~1~-({1-[2-(2-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N~1~-methylglycinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2583153
• LogD (pH = 7.4): 0.17136285
• Log P: 2.3650482
• 摩尔折射率: 113.2854 cm^3
• 极化性: 43.93555 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -1.48
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6