3-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 690831
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: N1(Cc2ccc(NC(=O)C)cc2)CCC(CCC(=O)NCc2cnccc2)CC1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C23H30N4O2/c1-18(28)26-22-7-4-20(5-8-22)17-27-13-10-19(11-14-27)6-9-23(29)25-16-21-3-2-12-24-15-21/h2-5,7-8,12,15,19H,6,9-11,13-14,16-17H2,1H3,(H,25,29)(H,26,28)
• InChIKey: ZUBLJFZYCXTLCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-{1-[4-(acetylamino)benzyl]-4-piperidinyl}-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.321381
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5399011
• LogD (pH = 7.4): 0.07381697
• Log P: 1.7821679
• 摩尔折射率: 116.1963 cm^3
• 极化性: 44.31876 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 1.47
• LOG S: -3.85
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 8