4-(piperidin-3-yl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]benzamide

• ChemBase编号: 373005
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: C(=O)(c1ccc(cc1)C1CNCCC1)NCCN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H29N3O/c27-23(20-9-7-19(8-10-20)21-6-3-12-24-16-21)25-13-15-26-14-11-18-4-1-2-5-22(18)17-26/h1-2,4-5,7-10,21,24H,3,6,11-17H2,(H,25,27)
• InChIKey: FETJGAUZANORPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-3-yl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]benzamide
• IUPAC传统名: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(piperidin-3-yl)benzamide
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl]-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.120692
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.2824566
• LogD (pH = 7.4): 0.099983275
• Log P: 3.013587
• 摩尔折射率: 111.3184 cm^3
• 极化性: 42.63062 Å^3
• 极化表面积: 44.37 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: 2
• Log P: 2.86
• LOG S: -4.29
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5