2-methoxy-N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide

• ChemBase编号: 423384
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: C(=O)(N(CC1CN(CCc2ccc(cc2)OC)CCC1)C)COC
• Canonical SMILES: COCC(=O)N(CC1CCCN(C1)CCc1ccc(cc1)OC)C
• InChI: InChI=1S/C19H30N2O3/c1-20(19(22)15-23-2)13-17-5-4-11-21(14-17)12-10-16-6-8-18(24-3)9-7-16/h6-9,17H,4-5,10-15H2,1-3H3
• InChIKey: YADMQLPANYBZHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide
• IUPAC传统名: 2-methoxy-N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide
• 别名: 2-methoxy-N-({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 19.865742
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.636731
• LogD (pH = 7.4): -0.112637416
• Log P: 1.6273689
• 摩尔折射率: 96.7138 cm^3
• 极化性: 37.563633 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: -1.07
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6