2-methoxy-N-{3-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]phenyl}benzamide

• ChemBase编号: 415507
• 分子式: C28H31N3O2
• 平均质量: 441.56464
• 单一同位素质量: 441.24162725
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(N2CCC(N3Cc4c(CC3)cccc4)CC2)ccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1cccc(c1)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C28H31N3O2/c1-33-27-12-5-4-11-26(27)28(32)29-23-9-6-10-25(19-23)30-17-14-24(15-18-30)31-16-13-21-7-2-3-8-22(21)20-31/h2-12,19,24H,13-18,20H2,1H3,(H,29,32)
• InChIKey: YAKOFYSABDWONA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{3-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]phenyl}benzamide
• IUPAC传统名: N-{3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]phenyl}-2-methoxybenzamide
• 别名: N-{3-[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]phenyl}-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.982446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.517432
• LogD (pH = 7.4): 3.009892
• Log P: 4.806671
• 摩尔折射率: 135.8566 cm^3
• 极化性: 50.932327 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 4.77
• LOG S: -6.04
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4