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

• ChemBase编号: 707008
• 分子式: C28H34N2O2S
• 平均质量: 462.64676
• 单一同位素质量: 462.23409934
• SMILES: N1(C(=O)c2ccc(cc2)C)C(CCOc2ccc(CN(Cc3sccc3)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1cccs1)Cc1ccc(cc1)OCCC1CCCCN1C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C28H34N2O2S/c1-22-8-12-24(13-9-22)28(31)30-17-4-3-6-25(30)16-18-32-26-14-10-23(11-15-26)20-29(2)21-27-7-5-19-33-27/h5,7-15,19,25H,3-4,6,16-18,20-21H2,1-2H3
• InChIKey: LNQVYSINXXADOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1364582
• LogD (pH = 7.4): 4.894195
• Log P: 5.9775534
• 摩尔折射率: 137.246 cm^3
• 极化性: 52.656662 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 5.55
• LOG S: -5.86
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9