1-{3-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]phenyl}ethan-1-one

• ChemBase编号: 617124
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: C(=O)(N1CCC(N2Cc3c(CC2)cccc3)CC1)c1cc(C(=O)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C(=O)C)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H26N2O2/c1-17(26)19-7-4-8-20(15-19)23(27)24-13-10-22(11-14-24)25-12-9-18-5-2-3-6-21(18)16-25/h2-8,15,22H,9-14,16H2,1H3
• InChIKey: JLKHTNLTHQNBKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]phenyl}ethan-1-one
• IUPAC传统名: 1-{3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]phenyl}ethanone
• 别名: 1-(3-{[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]carbonyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.883422
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.020789532
• LogD (pH = 7.4): 1.7533422
• Log P: 2.6200535
• 摩尔折射率: 108.7059 cm^3
• 极化性: 41.214798 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 2.5
• LOG S: -3.98
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3