2-(1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidin-4-yl)-N-methylacetamide

• ChemBase编号: 775864
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: c1(CN2CCCC2)c(ccc(c1)CN1CCC(CC(=O)NC)CC1)OC
• Canonical SMILES: CNC(=O)CC1CCN(CC1)Cc1ccc(c(c1)CN1CCCC1)OC
• InChI: InChI=1S/C21H33N3O2/c1-22-21(25)14-17-7-11-24(12-8-17)15-18-5-6-20(26-2)19(13-18)16-23-9-3-4-10-23/h5-6,13,17H,3-4,7-12,14-16H2,1-2H3,(H,22,25)
• InChIKey: AQXDPFHLXKFIAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidin-4-yl)-N-methylacetamide
• IUPAC传统名: 2-(1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidin-4-yl)-N-methylacetamide
• 别名: 2-{1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)benzyl]piperidin-4-yl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.999804
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5841944
• LogD (pH = 7.4): -0.14874016
• Log P: 1.7826111
• 摩尔折射率: 106.8235 cm^3
• 极化性: 41.42824 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.79
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7