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

• ChemBase编号: 542610
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: N1(CC(N(Cc2ccncc2)CC)CCC1)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CCN(C1CCCN(C1)Cc1ccc(cc1)NC(=O)C)Cc1ccncc1
• InChI: InChI=1S/C22H30N4O/c1-3-26(16-20-10-12-23-13-11-20)22-5-4-14-25(17-22)15-19-6-8-21(9-7-19)24-18(2)27/h6-13,22H,3-5,14-17H2,1-2H3,(H,24,27)
• InChIKey: AMNYKURGRYWUQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}methyl)phenyl]acetamide
• 别名: N-[4-({3-[ethyl(4-pyridinylmethyl)amino]-1-piperidinyl}methyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.3550825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0654681
• LogD (pH = 7.4): 0.56066734
• Log P: 2.5001707
• 摩尔折射率: 111.8983 cm^3
• 极化性: 42.814907 Å^3
• 极化表面积: 48.47 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: 2.78
• LOG S: -2.47
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6