N-methyl-3-{1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 357917
• 分子式: C22H30N4O2S
• 平均质量: 414.5642
• 单一同位素质量: 414.20894722
• SMILES: C(=O)(N1CC(CCC(=O)N(CCc2ncccc2)C)CCC1)Cc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)CC(=O)N1CCCC(C1)CCC(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C22H30N4O2S/c1-17-24-20(16-29-17)14-22(28)26-12-5-6-18(15-26)8-9-21(27)25(2)13-10-19-7-3-4-11-23-19/h3-4,7,11,16,18H,5-6,8-10,12-15H2,1-2H3
• InChIKey: HCFKFQXKJIPICA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: N-methyl-3-{1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: N-methyl-3-{1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-3-piperidinyl}-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6237099
• LogD (pH = 7.4): 1.6684393
• Log P: 1.6690408
• 摩尔折射率: 113.9878 cm^3
• 极化性: 44.19725 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -4.21
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 8