5-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}-1-[2-(pyridin-2-yl)ethyl]piperidin-2-one

• ChemBase编号: 421338
• 分子式: C22H29N5O2S
• 平均质量: 427.56296
• 单一同位素质量: 427.20419619
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(Cc3nc(sc3)C)CC2)C1)CCc1ncccc1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)C(=O)C1CCC(=O)N(C1)CCc1ccccn1
• InChI: InChI=1S/C22H29N5O2S/c1-17-24-20(16-30-17)15-25-10-12-26(13-11-25)22(29)18-5-6-21(28)27(14-18)9-7-19-4-2-3-8-23-19/h2-4,8,16,18H,5-7,9-15H2,1H3
• InChIKey: IAKVWJZLPUGUTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}-1-[2-(pyridin-2-yl)ethyl]piperidin-2-one
• IUPAC传统名: 5-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}-1-[2-(pyridin-2-yl)ethyl]piperidin-2-one
• 别名: 5-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-piperazinyl}carbonyl)-1-[2-(2-pyridinyl)ethyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.10010054
• LogD (pH = 7.4): 0.36364782
• Log P: 0.36790434
• 摩尔折射率: 115.8796 cm^3
• 极化性: 45.003857 Å^3
• 极化表面积: 69.64 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: 5
• 质子供体: 0
• Log P: 0.98
• LOG S: -1.25
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6