methyl[(3-{2-[4-(4-methylbenzoyl)piperazin-1-yl]ethoxy}phenyl)methyl](thiophen-2-ylmethyl)amine

• ChemBase编号: 334991
• 分子式: C27H33N3O2S
• 平均质量: 463.63482
• 单一同位素质量: 463.22934831
• SMILES: C(=O)(N1CCN(CC1)CCOc1cc(CN(Cc2sccc2)C)ccc1)c1ccc(cc1)C
• Canonical SMILES: CN(Cc1cccs1)Cc1cccc(c1)OCCN1CCN(CC1)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C27H33N3O2S/c1-22-8-10-24(11-9-22)27(31)30-14-12-29(13-15-30)16-17-32-25-6-3-5-23(19-25)20-28(2)21-26-7-4-18-33-26/h3-11,18-19H,12-17,20-21H2,1-2H3
• InChIKey: HWUYJSAVRKAGHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-{2-[4-(4-methylbenzoyl)piperazin-1-yl]ethoxy}phenyl)methyl](thiophen-2-ylmethyl)amine
• IUPAC传统名: methyl[(3-{2-[4-(4-methylbenzoyl)piperazin-1-yl]ethoxy}phenyl)methyl](thiophen-2-ylmethyl)amine
• 别名: N-methyl-1-(3-{2-[4-(4-methylbenzoyl)-1-piperazinyl]ethoxy}phenyl)-N-(2-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9622876
• LogD (pH = 7.4): 3.7937331
• Log P: 4.85458
• 摩尔折射率: 136.6185 cm^3
• 极化性: 52.33827 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.71
• LOG S: -3.64
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 9