dimethyl(3-{2-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)amine

• ChemBase编号: 695052
• 分子式: C18H27N5OS
• 平均质量: 361.50488
• 单一同位素质量: 361.19363151
• SMILES: c1(nc(sc1)C)C(=O)N1CC(c2n(ccn2)CCCN(C)C)CCC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1csc(n1)C)C
• InChI: InChI=1S/C18H27N5OS/c1-14-20-16(13-25-14)18(24)23-9-4-6-15(12-23)17-19-7-11-22(17)10-5-8-21(2)3/h7,11,13,15H,4-6,8-10,12H2,1-3H3
• InChIKey: DPILXVFILDLHLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(3-{2-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)amine
• IUPAC传统名: dimethyl(3-{2-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]imidazol-1-yl}propyl)amine
• 别名: N,N-dimethyl-3-(2-{1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-3-piperidinyl}-1H-imidazol-1-yl)-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9118485
• LogD (pH = 7.4): -1.0984184
• Log P: 1.1714307
• 摩尔折射率: 101.0258 cm^3
• 极化性: 38.26823 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.12
• LOG S: -3.04
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6