1-(carbamoylmethyl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)piperidine-4-carboxamide

• ChemBase编号: 672375
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: c12nc(sc1CCCC2NC(=O)C1CCN(CC(=O)N)CC1)C
• Canonical SMILES: O=C(C1CCN(CC1)CC(=O)N)NC1CCCc2c1nc(s2)C
• InChI: InChI=1S/C16H24N4O2S/c1-10-18-15-12(3-2-4-13(15)23-10)19-16(22)11-5-7-20(8-6-11)9-14(17)21/h11-12H,2-9H2,1H3,(H2,17,21)(H,19,22)
• InChIKey: NUYMWVQMFCMYHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.405548
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6263174
• LogD (pH = 7.4): -0.05924056
• Log P: 0.21227832
• 摩尔折射率: 88.9302 cm^3
• 极化性: 34.415817 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.29
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4