1-{3,5-dimethyl-4-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]-1H-pyrrol-2-yl}ethan-1-one

• ChemBase编号: 689711
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1CCC(CC1)N1CCc2c(C1)cccc2)C)C(=O)C
• InChI: InChI=1S/C23H29N3O2/c1-15-21(16(2)24-22(15)17(3)27)23(28)25-12-9-20(10-13-25)26-11-8-18-6-4-5-7-19(18)14-26/h4-7,20,24H,8-14H2,1-3H3
• InChIKey: WJUNFKZQTCVEIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,5-dimethyl-4-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]-1H-pyrrol-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethanone
• 别名: 1-(4-{[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethanone

理论计算性质

JChem

• Acid pKa: 12.471211
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.30934966
• LogD (pH = 7.4): 1.464775
• Log P: 2.3329215
• 摩尔折射率: 113.5331 cm^3
• 极化性: 42.454636 Å^3
• 极化表面积: 56.41 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: 2.63
• LOG S: -4.21
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3