3-{1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 384637
• 分子式: C25H41N3O3
• 平均质量: 431.61134
• 单一同位素质量: 431.31479219
• SMILES: C(=O)(N(C1CCN(CC1)C)C)CCC1CN(Cc2cc(c(cc2)OC)OCC)CCC1
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCCC(C1)CCC(=O)N(C1CCN(CC1)C)C
• InChI: InChI=1S/C25H41N3O3/c1-5-31-24-17-21(8-10-23(24)30-4)19-28-14-6-7-20(18-28)9-11-25(29)27(3)22-12-15-26(2)16-13-22/h8,10,17,20,22H,5-7,9,11-16,18-19H2,1-4H3
• InChIKey: YMVZXOHMCRRIGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: 3-{1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• 别名: 3-[1-(3-ethoxy-4-methoxybenzyl)-3-piperidinyl]-N-methyl-N-(1-methyl-4-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.30879
• LogD (pH = 7.4): 0.19630338
• Log P: 2.4075582
• 摩尔折射率: 126.8234 cm^3
• 极化性: 49.47417 Å^3
• 极化表面积: 45.25 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: 2.27
• LOG S: -2.13
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6