3-[1-(1-phenoxypropan-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 318947
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(CCC(CC1)CCC(=O)NCc1cnccc1)C(COc1ccccc1)C
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(COc1ccccc1)C
• InChI: InChI=1S/C23H31N3O2/c1-19(18-28-22-7-3-2-4-8-22)26-14-11-20(12-15-26)9-10-23(27)25-17-21-6-5-13-24-16-21/h2-8,13,16,19-20H,9-12,14-15,17-18H2,1H3,(H,25,27)
• InChIKey: JQQZGKHROSHJMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-phenoxypropan-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-[1-(1-phenoxypropan-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-[1-(1-methyl-2-phenoxyethyl)-4-piperidinyl]-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.546868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.50427717
• LogD (pH = 7.4): 1.0191563
• Log P: 2.880609
• 摩尔折射率: 111.6917 cm^3
• 极化性: 43.8109 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.92
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 9