3-[1-(2,5-dihydro-1H-pyrrole-2-carbonyl)piperidin-4-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 365715
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(C(=O)CCC2CCN(C(=O)C3NCC=C3)CC2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCC1CCN(CC1)C(=O)C1C=CCN1
• InChI: InChI=1S/C22H29N3O2/c26-21(25-15-11-18-4-1-2-5-19(18)16-25)8-7-17-9-13-24(14-10-17)22(27)20-6-3-12-23-20/h1-6,17,20,23H,7-16H2
• InChIKey: IZCMUASOFFELRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,5-dihydro-1H-pyrrole-2-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-(2,5-dihydro-1H-pyrrole-2-carbonyl)piperidin-4-yl]propan-1-one
• 别名: 2-{3-[1-(2,5-dihydro-1H-pyrrol-2-ylcarbonyl)piperidin-4-yl]propanoyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4883839
• LogD (pH = 7.4): -0.118910156
• Log P: 1.6042134
• 摩尔折射率: 107.5843 cm^3
• 极化性: 41.303925 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.98
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4