3-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 648631
• 分子式: C21H34N4O2S
• 平均质量: 406.58526
• 单一同位素质量: 406.24024735
• SMILES: c1(C(=O)N2CC(CCC(=O)N(C3CCN(CC3)C)C)CCC2)c(nc(s1)C)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)C(=O)c1sc(nc1C)C)C
• InChI: InChI=1S/C21H34N4O2S/c1-15-20(28-16(2)22-15)21(27)25-11-5-6-17(14-25)7-8-19(26)24(4)18-9-12-23(3)13-10-18/h17-18H,5-14H2,1-4H3
• InChIKey: FDQKASOZQLSRQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: 3-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• 别名: 3-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-piperidinyl}-N-methyl-N-(1-methyl-4-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1526651
• LogD (pH = 7.4): -0.41201815
• Log P: 0.7683555
• 摩尔折射率: 113.5022 cm^3
• 极化性: 43.39473 Å^3
• 极化表面积: 56.75 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: 0.61
• LOG S: -1.81
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5