2-[4-(4-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}piperidin-1-yl)benzoyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 713087
• 分子式: C30H38N6O
• 平均质量: 498.66232
• 单一同位素质量: 498.31070987
• SMILES: N1(C(=O)c2ccc(N3CCC(N4CCN(Cc5n(ccn5)C)CC4)CC3)cc2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)c1ccc(cc1)N1CCC(CC1)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C30H38N6O/c1-32-17-13-31-29(32)23-33-18-20-35(21-19-33)28-11-15-34(16-12-28)27-8-6-25(7-9-27)30(37)36-14-10-24-4-2-3-5-26(24)22-36/h2-9,13,17,28H,10-12,14-16,18-23H2,1H3
• InChIKey: ZRGJQYMFQAUOOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}piperidin-1-yl)benzoyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[4-(4-{4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}piperidin-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-[4-(4-{4-[(1-methyl-1H-imidazol-2-yl)methyl]-1-piperazinyl}-1-piperidinyl)benzoyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.34109798
• LogD (pH = 7.4): 1.8103702
• Log P: 2.920415
• 摩尔折射率: 150.5729 cm^3
• 极化性: 56.87227 Å^3
• 极化表面积: 47.85 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: 5
• 质子供体: 0
• Log P: 3.51
• LOG S: -4.46
• 极化表面积: 47.85 Å^2
• 可自由旋转的化学键: 5