N-[(3-methoxyphenyl)methyl]-3-[1-(6-methylpyridine-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 347244
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: N1(C(=O)c2cnc(cc2)C)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)c1ccc(nc1)C
• InChI: InChI=1S/C23H29N3O3/c1-17-8-10-20(15-24-17)23(28)26-12-4-6-18(16-26)9-11-22(27)25-14-19-5-3-7-21(13-19)29-2/h3,5,7-8,10,13,15,18H,4,6,9,11-12,14,16H2,1-2H3,(H,25,27)
• InChIKey: PNCGJFUUOYARDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-3-[1-(6-methylpyridine-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-3-[1-(6-methylpyridine-3-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(3-methoxybenzyl)-3-{1-[(6-methyl-3-pyridinyl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.218627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.923997
• LogD (pH = 7.4): 1.9523314
• Log P: 1.9527059
• 摩尔折射率: 112.6401 cm^3
• 极化性: 43.191917 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: 1.89
• LOG S: -4.88
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6