N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(piperidin-4-ylmethyl)benzamide

• ChemBase编号: 761142
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1cc(CC2CCNCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CC1CCNCC1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C23H30N4O/c1-16-22(21-7-10-25-13-20(21)14-26-16)15-27-23(28)19-4-2-3-18(12-19)11-17-5-8-24-9-6-17/h2-4,12,14,17,24-25H,5-11,13,15H2,1H3,(H,27,28)
• InChIKey: YIZRGICFILRZES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(piperidin-4-ylmethyl)benzamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(piperidin-4-ylmethyl)benzamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(4-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.975168
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.4268055
• LogD (pH = 7.4): -2.4376526
• Log P: 1.833604
• 摩尔折射率: 113.6599 cm^3
• 极化性: 43.47603 Å^3
• 极化表面积: 66.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.81
• LOG S: -2.21
• 极化表面积: 66.05 Å^2
• 可自由旋转的化学键: 5