[(1-methylpiperidin-4-yl)methyl](2-phenylethyl){[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase编号: 748577
• 分子式: C23H30N4S
• 平均质量: 394.5761
• 单一同位素质量: 394.21911798
• SMILES: n1(c2nccs2)c(CN(CC2CCN(CC2)C)CCc2ccccc2)ccc1
• Canonical SMILES: CN1CCC(CC1)CN(Cc1cccn1c1nccs1)CCc1ccccc1
• InChI: InChI=1S/C23H30N4S/c1-25-14-9-21(10-15-25)18-26(16-11-20-6-3-2-4-7-20)19-22-8-5-13-27(22)23-24-12-17-28-23/h2-8,12-13,17,21H,9-11,14-16,18-19H2,1H3
• InChIKey: YNEXKUXUOMJTRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-methylpiperidin-4-yl)methyl](2-phenylethyl){[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: [(1-methylpiperidin-4-yl)methyl](2-phenylethyl){[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}amine
• 别名: N-[(1-methyl-4-piperidinyl)methyl]-2-phenyl-N-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1141586
• LogD (pH = 7.4): 0.23792827
• Log P: 4.639746
• 摩尔折射率: 128.549 cm^3
• 极化性: 45.688255 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.3
• LOG S: -3.88
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8