N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[3-(pyridin-3-yl)propanoyl]piperidin-3-yl}propanamide

• ChemBase编号: 437755
• 分子式: C25H33N3O4
• 平均质量: 439.54722
• 单一同位素质量: 439.24710655
• SMILES: N1(C(=O)CCc2cnccc2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)CCc1cccnc1
• InChI: InChI=1S/C25H33N3O4/c1-31-22-10-9-21(23(15-22)32-2)17-27-24(29)11-7-20-6-4-14-28(18-20)25(30)12-8-19-5-3-13-26-16-19/h3,5,9-10,13,15-16,20H,4,6-8,11-12,14,17-18H2,1-2H3,(H,27,29)
• InChIKey: QTNGJPSTFSYTAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[3-(pyridin-3-yl)propanoyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[3-(pyridin-3-yl)propanoyl]piperidin-3-yl}propanamide
• 别名: N-(2,4-dimethoxybenzyl)-3-{1-[3-(3-pyridinyl)propanoyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.373626
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9964865
• LogD (pH = 7.4): 2.0870762
• Log P: 2.0883985
• 摩尔折射率: 123.1642 cm^3
• 极化性: 47.845142 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -4.31
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 8