1-(adamantan-1-yl)-4-(dimethyl-1,3-thiazole-5-carbonyl)piperazine

• ChemBase编号: 644498
• 分子式: C20H29N3OS
• 平均质量: 359.52876
• 单一同位素质量: 359.20313356
• SMILES: c1(C(=O)N2CCN(C34CC5CC(C4)CC(C3)C5)CC2)c(nc(s1)C)C
• Canonical SMILES: O=C(c1sc(nc1C)C)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H29N3OS/c1-13-18(25-14(2)21-13)19(24)22-3-5-23(6-4-22)20-10-15-7-16(11-20)9-17(8-15)12-20/h15-17H,3-12H2,1-2H3
• InChIKey: SVILJPCUDMJTHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(adamantan-1-yl)-4-(dimethyl-1,3-thiazole-5-carbonyl)piperazine
• IUPAC传统名: 1-(adamantan-1-yl)-4-(dimethyl-1,3-thiazole-5-carbonyl)piperazine
• 别名: 1-(1-adamantyl)-4-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.42840388
• LogD (pH = 7.4): 1.3449917
• Log P: 2.2554314
• 摩尔折射率: 100.6214 cm^3
• 极化性: 38.872032 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.03
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2