methyl[(3-{2-[4-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](1,3-thiazol-4-ylmethyl)amine

• ChemBase编号: 734275
• 分子式: C29H37N5O2S
• 平均质量: 519.70138
• 单一同位素质量: 519.26679645
• SMILES: C(=O)(C1N(Cc2c(C1)cccc2)C)N1CCN(CC1)CCOc1cc(CN(Cc2ncsc2)C)ccc1
• Canonical SMILES: CN(Cc1cscn1)Cc1cccc(c1)OCCN1CCN(CC1)C(=O)C1Cc2ccccc2CN1C
• InChI: InChI=1S/C29H37N5O2S/c1-31(20-26-21-37-22-30-26)18-23-6-5-9-27(16-23)36-15-14-33-10-12-34(13-11-33)29(35)28-17-24-7-3-4-8-25(24)19-32(28)2/h3-9,16,21-22,28H,10-15,17-20H2,1-2H3
• InChIKey: OOSPTDVUVBMJKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-{2-[4-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](1,3-thiazol-4-ylmethyl)amine
• IUPAC传统名: methyl[(3-{2-[4-(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](1,3-thiazol-4-ylmethyl)amine
• 别名: N-methyl-1-[3-(2-{4-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)carbonyl]-1-piperazinyl}ethoxy)phenyl]-N-(1,3-thiazol-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.48801592
• LogD (pH = 7.4): 2.85007
• Log P: 3.182184
• 摩尔折射率: 149.7996 cm^3
• 极化性: 58.07006 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.9
• LOG S: -1.05
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 9