N-[(3-methoxyphenyl)methyl]-3-[1-(pyridine-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 393001
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)c2cnccc2)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C22H27N3O3/c1-28-20-8-2-5-18(13-20)14-24-21(26)10-9-17-6-4-12-25(16-17)22(27)19-7-3-11-23-15-19/h2-3,5,7-8,11,13,15,17H,4,6,9-10,12,14,16H2,1H3,(H,24,26)
• InChIKey: LTCPCCLSIRFEGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-3-[1-(pyridine-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-3-[1-(pyridine-3-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(3-methoxybenzyl)-3-[1-(3-pyridinylcarbonyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.194514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8163904
• LogD (pH = 7.4): 1.821273
• Log P: 1.8213357
• 摩尔折射率: 108.0486 cm^3
• 极化性: 41.427883 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -4.1
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6