N-[2-(dimethylamino)ethyl]-N-methyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-3-amine

• ChemBase编号: 505645
• 分子式: C20H30N4S
• 平均质量: 358.544
• 单一同位素质量: 358.21911798
• SMILES: c1(ncc(s1)CN1CC(N(CCN(C)C)C)CCC1)c1ccccc1
• Canonical SMILES: CN(CCN(C1CCCN(C1)Cc1cnc(s1)c1ccccc1)C)C
• InChI: InChI=1S/C20H30N4S/c1-22(2)12-13-23(3)18-10-7-11-24(15-18)16-19-14-21-20(25-19)17-8-5-4-6-9-17/h4-6,8-9,14,18H,7,10-13,15-16H2,1-3H3
• InChIKey: AWRCQVUQGVZQIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-methyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-3-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-methyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-3-amine
• 别名: N,N,N'-trimethyl-N'-{1-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-piperidinyl}-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.699562
• LogD (pH = 7.4): 0.21684292
• Log P: 3.2334986
• 摩尔折射率: 117.9442 cm^3
• 极化性: 42.519928 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.86
• LOG S: -0.94
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 6