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

• ChemBase编号: 858620
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: C(=O)(N(CC1CCN(CCc2c(OC)cccc2)CC1)C)COC
• Canonical SMILES: COCC(=O)N(CC1CCN(CC1)CCc1ccccc1OC)C
• InChI: InChI=1S/C19H30N2O3/c1-20(19(22)15-23-2)14-16-8-11-21(12-9-16)13-10-17-6-4-5-7-18(17)24-3/h4-7,16H,8-15H2,1-3H3
• InChIKey: KCVXCZWPFOSORH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.866167
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5259755
• LogD (pH = 7.4): 0.13508466
• Log P: 1.5858122
• 摩尔折射率: 96.8126 cm^3
• 极化性: 37.56515 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -1.23
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6