(1-benzothiophen-2-ylmethyl)[(4-{2-[4-(2,2-dimethyloxane-4-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]methylamine

• ChemBase编号: 496800
• 分子式: C31H41N3O3S
• 平均质量: 535.74054
• 单一同位素质量: 535.28686319
• SMILES: C(=O)(N1CCN(CC1)CCOc1ccc(CN(Cc2sc3c(c2)cccc3)C)cc1)C1CC(OCC1)(C)C
• Canonical SMILES: CN(Cc1cc2c(s1)cccc2)Cc1ccc(cc1)OCCN1CCN(CC1)C(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C31H41N3O3S/c1-31(2)21-26(12-18-37-31)30(35)34-15-13-33(14-16-34)17-19-36-27-10-8-24(9-11-27)22-32(3)23-28-20-25-6-4-5-7-29(25)38-28/h4-11,20,26H,12-19,21-23H2,1-3H3
• InChIKey: NETWJYZJFALTNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-benzothiophen-2-ylmethyl)[(4-{2-[4-(2,2-dimethyloxane-4-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]methylamine
• IUPAC传统名: (1-benzothiophen-2-ylmethyl)[(4-{2-[4-(2,2-dimethyloxane-4-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]methylamine
• 别名: (1-benzothien-2-ylmethyl)[4-(2-{4-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-1-piperazinyl}ethoxy)benzyl]methylamine

理论计算性质

Provided by Chembridge

• LOG S: -4.12
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 0
• Log P: 4.68

JChem

• 摩尔折射率: 154.9488 cm^3
• 极化性: 61.57756 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4330166
• LogD (pH = 7.4): 3.2110834
• Log P: 4.7007246