N-({7-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(piperidin-1-yl)acetamide

• ChemBase编号: 335728
• 分子式: C27H34N4O3
• 平均质量: 462.58386
• 单一同位素质量: 462.26309097
• SMILES: N1(C(=O)/C=C/c2ccc(cc2)OC)Cc2c(c(CNC(=O)CN3CCCCC3)c(nc2)C)CC1
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)N1CCc2c(C1)cnc(c2CNC(=O)CN1CCCCC1)C
• InChI: InChI=1S/C27H34N4O3/c1-20-25(17-29-26(32)19-30-13-4-3-5-14-30)24-12-15-31(18-22(24)16-28-20)27(33)11-8-21-6-9-23(34-2)10-7-21/h6-11,16H,3-5,12-15,17-19H2,1-2H3,(H,29,32)/b11-8+
• InChIKey: IZDRWFNNILEHAQ-DHZHZOJOSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(piperidin-1-yl)acetamide
• IUPAC传统名: N-({7-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(piperidin-1-yl)acetamide
• 别名: N-({7-[(2E)-3-(4-methoxyphenyl)-2-propenoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.187695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20636919
• LogD (pH = 7.4): 1.5689474
• Log P: 1.9833635
• 摩尔折射率: 134.9837 cm^3
• 极化性: 51.39385 Å^3
• 极化表面积: 74.77 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: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.57
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6