N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-2-(4-phenylpiperidin-1-yl)acetamide

• ChemBase编号: 783061
• 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)CN1CCC(CC1)c1ccccc1
• Canonical SMILES: O=C(CN1CCC(CC1)c1ccccc1)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C22H29N3O2/c1-18-7-5-10-22(27)25(18)14-6-13-23-21(26)17-24-15-11-20(12-16-24)19-8-3-2-4-9-19/h2-5,7-10,20H,6,11-17H2,1H3,(H,23,26)
• InChIKey: RJWSGFAWLFIIPW-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]-2-(4-phenylpiperidin-1-yl)acetamide
• IUPAC传统名: N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]-2-(4-phenylpiperidin-1-yl)acetamide
• 别名: N-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propyl]-2-(4-phenyl-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.751804
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.48187324
• LogD (pH = 7.4): 1.2197468
• Log P: 1.6871209
• 摩尔折射率: 111.2347 cm^3
• 极化性: 41.722584 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: 2.46
• LOG S: -3.98
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 7