1-{1-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 681480
• 分子式: C20H32N4OS
• 平均质量: 376.55928
• 单一同位素质量: 376.22968266
• SMILES: C(=O)(C1CN(C2CCN(Cc3nc(cs3)C)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)Cc1scc(n1)C
• InChI: InChI=1S/C20H32N4OS/c1-16-15-26-19(21-16)14-22-11-6-18(7-12-22)24-10-4-5-17(13-24)20(25)23-8-2-3-9-23/h15,17-18H,2-14H2,1H3
• InChIKey: NFYAJHMTKBEDMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{1-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8632214
• LogD (pH = 7.4): -1.4559044
• Log P: 1.0800031
• 摩尔折射率: 106.5632 cm^3
• 极化性: 41.402164 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.41
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4