N-[(1-{[4-(pyridin-2-yl)phenyl]methyl}piperidin-3-yl)methyl]acetamide

• ChemBase编号: 583514
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: N1(CC(CNC(=O)C)CCC1)Cc1ccc(c2ncccc2)cc1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)Cc1ccc(cc1)c1ccccn1
• InChI: InChI=1S/C20H25N3O/c1-16(24)22-13-18-5-4-12-23(15-18)14-17-7-9-19(10-8-17)20-6-2-3-11-21-20/h2-3,6-11,18H,4-5,12-15H2,1H3,(H,22,24)
• InChIKey: AFMNCOBZSYBKST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[4-(pyridin-2-yl)phenyl]methyl}piperidin-3-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{[4-(pyridin-2-yl)phenyl]methyl}piperidin-3-yl)methyl]acetamide
• 别名: N-{[1-(4-pyridin-2-ylbenzyl)piperidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 16.245502
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.95109063
• LogD (pH = 7.4): 0.679619
• Log P: 2.2622278
• 摩尔折射率: 96.7528 cm^3
• 极化性: 39.013073 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.94
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5