N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 771051
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: n1(c(=O)cccc1C)CCCNC(=O)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C22H29N3O2/c1-18-7-5-8-21(26)25(18)16-6-13-23-22(27)20-11-9-19(10-12-20)17-24-14-3-2-4-15-24/h5,7-12H,2-4,6,13-17H2,1H3,(H,23,27)
• InChIKey: PHKLDWXIIUMWHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propyl]-4-(1-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.935854
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0040762
• LogD (pH = 7.4): 0.61242914
• Log P: 2.1703706
• 摩尔折射率: 112.3753 cm^3
• 极化性: 41.575424 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.65
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 7