3-[1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 612270
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(C(=O)N2CCC(CCC(=O)N3Cc4c(CC3)cccc4)CC2)c([nH]cc1)C
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCC1CCN(CC1)C(=O)c1cc[nH]c1C
• InChI: InChI=1S/C23H29N3O2/c1-17-21(8-12-24-17)23(28)25-13-9-18(10-14-25)6-7-22(27)26-15-11-19-4-2-3-5-20(19)16-26/h2-5,8,12,18,24H,6-7,9-11,13-16H2,1H3
• InChIKey: NJOXBUJJHQQJMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]propan-1-one
• 别名: 2-(3-{1-[(2-methyl-1H-pyrrol-3-yl)carbonyl]piperidin-4-yl}propanoyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 15.022371
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6617353
• LogD (pH = 7.4): 2.6617355
• Log P: 2.6617355
• 摩尔折射率: 111.9341 cm^3
• 极化性: 42.232937 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.49
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4