N-methyl-2-[methyl(piperidin-4-yl)amino]-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide

• ChemBase编号: 714902
• 分子式: C15H26N4OS
• 平均质量: 310.45814
• 单一同位素质量: 310.18273247
• SMILES: c1(nc(cs1)C)C(N(C(=O)CN(C1CCNCC1)C)C)C
• Canonical SMILES: CN(C1CCNCC1)CC(=O)N(C(c1scc(n1)C)C)C
• InChI: InChI=1S/C15H26N4OS/c1-11-10-21-15(17-11)12(2)19(4)14(20)9-18(3)13-5-7-16-8-6-13/h10,12-13,16H,5-9H2,1-4H3
• InChIKey: SKCYZAQBGPNHQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[methyl(piperidin-4-yl)amino]-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-[methyl(piperidin-4-yl)amino]-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide
• 别名: N~1~,N~2~-dimethyl-N~1~-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-N~2~-piperidin-4-ylglycinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.2440214
• LogD (pH = 7.4): -2.6480958
• Log P: 0.10888724
• 摩尔折射率: 86.0781 cm^3
• 极化性: 33.65593 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 1.58
• LOG S: -2.81
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5