3-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 664316
• 分子式: C22H29N5O2S
• 平均质量: 427.56296
• 单一同位素质量: 427.20419619
• SMILES: c1(nc(sc1)C)C(=O)N1CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C22H29N5O2S/c1-17-24-19(16-30-17)22(29)27-10-4-5-18(15-27)7-8-21(28)26-13-11-25(12-14-26)20-6-2-3-9-23-20/h2-3,6,9,16,18H,4-5,7-8,10-15H2,1H3
• InChIKey: YDBBZBCDISHXLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-[1-(2-methyl-1,3-thiazole-4-carbonyl)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)carbonyl]-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): 1.1115736
• LogD (pH = 7.4): 1.9366788
• Log P: 1.978615
• 摩尔折射率: 118.0087 cm^3
• 极化性: 44.4325 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.03
• LOG S: -4.73
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5