N-[(1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}piperidin-3-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 518722
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C(=O)(c1cnccc1)NCC1CN(Cc2cc(c(cc2)OCC)CO)CCC1
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCCC(C1)CNC(=O)c1cccnc1
• InChI: InChI=1S/C22H29N3O3/c1-2-28-21-8-7-17(11-20(21)16-26)14-25-10-4-5-18(15-25)12-24-22(27)19-6-3-9-23-13-19/h3,6-9,11,13,18,26H,2,4-5,10,12,14-16H2,1H3,(H,24,27)
• InChIKey: CYSWPNQVNKMCQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}piperidin-3-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: N-[(1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}piperidin-3-yl)methyl]pyridine-3-carboxamide
• 别名: N-({1-[4-ethoxy-3-(hydroxymethyl)benzyl]-3-piperidinyl}methyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.783286
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2291751
• LogD (pH = 7.4): 0.54555976
• Log P: 1.5151134
• 摩尔折射率: 110.6868 cm^3
• 极化性: 42.356415 Å^3
• 极化表面积: 74.69 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: 5
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.66
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6