1-{2-[(dimethyl-1,3-thiazol-4-yl)formamido]ethyl}piperidine-3-carboxamide

• ChemBase编号: 717280
• 分子式: C14H22N4O2S
• 平均质量: 310.41508
• 单一同位素质量: 310.14634696
• SMILES: c1(nc(sc1C)C)C(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1nc(sc1C)C
• InChI: InChI=1S/C14H22N4O2S/c1-9-12(17-10(2)21-9)14(20)16-5-7-18-6-3-4-11(8-18)13(15)19/h11H,3-8H2,1-2H3,(H2,15,19)(H,16,20)
• InChIKey: YRUDOONXBZCYPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(dimethyl-1,3-thiazol-4-yl)formamido]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{2-[(dimethyl-1,3-thiazol-4-yl)formamido]ethyl}piperidine-3-carboxamide
• 别名: 1-(2-{[(2,5-dimethyl-1,3-thiazol-4-yl)carbonyl]amino}ethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.053958
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.164441
• LogD (pH = 7.4): -0.40038028
• Log P: 0.30185083
• 摩尔折射率: 82.4357 cm^3
• 极化性: 31.276773 Å^3
• 极化表面积: 88.32 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: 2
• Log P: -0.84
• LOG S: -2.06
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5