4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]piperidine

• ChemBase编号: 522013
• 分子式: C19H28N4S
• 平均质量: 344.51742
• 单一同位素质量: 344.20346792
• SMILES: c1(sc(nc1CC)C)CN1CCC(c2n(CC3CC3)ccn2)CC1
• Canonical SMILES: CCc1nc(sc1CN1CCC(CC1)c1nccn1CC1CC1)C
• InChI: InChI=1S/C19H28N4S/c1-3-17-18(24-14(2)21-17)13-22-9-6-16(7-10-22)19-20-8-11-23(19)12-15-4-5-15/h8,11,15-16H,3-7,9-10,12-13H2,1-2H3
• InChIKey: KUAAWEBQLUIFKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]piperidine
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]piperidine
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.77812445
• LogD (pH = 7.4): 1.4959196
• Log P: 2.9393957
• 摩尔折射率: 99.2827 cm^3
• 极化性: 38.19265 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -2.98
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6