3-{1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 340733
• 分子式: C23H31N5O2S
• 平均质量: 441.58954
• 单一同位素质量: 441.21984626
• SMILES: C(=O)(N1CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1)Cc1nc(sc1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C23H31N5O2S/c1-18-25-20(17-31-18)15-23(30)28-10-4-5-19(16-28)7-8-22(29)27-13-11-26(12-14-27)21-6-2-3-9-24-21/h2-3,6,9,17,19H,4-5,7-8,10-16H2,1H3
• InChIKey: FXZGBRIMTYFTIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-{1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-(3-{1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-3-piperidinyl}propanoyl)-4-(2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0903846
• LogD (pH = 7.4): 1.9168271
• Log P: 1.9587804
• 摩尔折射率: 122.0601 cm^3
• 极化性: 46.46388 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: 4
• 质子供体: 0
• Log P: 1.57
• LOG S: -4.6
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6