2-(diethylamino)-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide

• ChemBase编号: 616877
• 分子式: C22H37N3O2
• 平均质量: 375.54808
• 单一同位素质量: 375.28857744
• SMILES: C(=O)(N(CC1CN(CCc2c(OC)cccc2)CCC1)C)CN(CC)CC
• Canonical SMILES: CCN(CC(=O)N(CC1CCCN(C1)CCc1ccccc1OC)C)CC
• InChI: InChI=1S/C22H37N3O2/c1-5-24(6-2)18-22(26)23(3)16-19-10-9-14-25(17-19)15-13-20-11-7-8-12-21(20)27-4/h7-8,11-12,19H,5-6,9-10,13-18H2,1-4H3
• InChIKey: UULNBAZERVSAON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(diethylamino)-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide
• IUPAC传统名: 2-(diethylamino)-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide
• 别名: N~2~,N~2~-diethyl-N~1~-({1-[2-(2-methoxyphenyl)ethyl]-3-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): -3.2759469
• LogD (pH = 7.4): 0.11199283
• Log P: 2.4066048
• 摩尔折射率: 113.1866 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: -1.55
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6