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

• ChemBase编号: 329988
• 分子式: C25H33N3O4
• 平均质量: 439.54722
• 单一同位素质量: 439.24710655
• SMILES: N1(C(=O)CCc2ncccc2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)CCc1ccccn1
• InChI: InChI=1S/C25H33N3O4/c1-31-22-11-9-20(23(16-22)32-2)17-27-24(29)12-8-19-6-5-15-28(18-19)25(30)13-10-21-7-3-4-14-26-21/h3-4,7,9,11,14,16,19H,5-6,8,10,12-13,15,17-18H2,1-2H3,(H,27,29)
• InChIKey: MONFCKPGHDUYEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.352862
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9161547
• LogD (pH = 7.4): 1.9616992
• Log P: 1.9623144
• 摩尔折射率: 122.7404 cm^3
• 极化性: 47.84562 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: -4.57
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 8