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

• ChemBase编号: 332714
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: N1(C(=O)c2ccc(OC3CCN(Cc4ncccc4)CC3)cc2)CC(CNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)C(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C26H34N4O3/c1-20(31)28-17-21-5-4-14-30(18-21)26(32)22-7-9-24(10-8-22)33-25-11-15-29(16-12-25)19-23-6-2-3-13-27-23/h2-3,6-10,13,21,25H,4-5,11-12,14-19H2,1H3,(H,28,31)
• InChIKey: QXJZGACJZNEZEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)piperidin-3-yl]methyl}acetamide
• IUPAC传统名: N-{[1-(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)piperidin-3-yl]methyl}acetamide
• 别名: N-{[1-(4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzoyl)-3-piperidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.415762
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.40090105
• LogD (pH = 7.4): 1.0638515
• Log P: 1.2608275
• 摩尔折射率: 128.3224 cm^3
• 极化性: 49.588234 Å^3
• 极化表面积: 74.77 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: 5
• 质子供体: 1
• Log P: 0.59
• LOG S: -3.72
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7