2-chloro-N-[2-(1-methylpiperidine-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]benzamide

• ChemBase编号: 650735
• 分子式: C23H26ClN3O2
• 平均质量: 411.92444
• 单一同位素质量: 411.17135477
• SMILES: N1(C(=O)C2N(C)CCCC2)Cc2c(CC1)ccc(NC(=O)c1c(Cl)cccc1)c2
• Canonical SMILES: CN1CCCCC1C(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C23H26ClN3O2/c1-26-12-5-4-8-21(26)23(29)27-13-11-16-9-10-18(14-17(16)15-27)25-22(28)19-6-2-3-7-20(19)24/h2-3,6-7,9-10,14,21H,4-5,8,11-13,15H2,1H3,(H,25,28)
• InChIKey: BZIRAFAQHRXRNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[2-(1-methylpiperidine-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]benzamide
• IUPAC传统名: 2-chloro-N-[2-(1-methylpiperidine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
• 别名: 2-chloro-N-{2-[(1-methyl-2-piperidinyl)carbonyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.197939
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4840493
• LogD (pH = 7.4): 3.2298157
• Log P: 3.8311758
• 摩尔折射率: 117.8361 cm^3
• 极化性: 44.50396 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.09
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3