1-(carbamoylmethyl)-N-[(dimethyl-1,3-thiazol-2-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 350420
• 分子式: C14H22N4O2S
• 平均质量: 310.41508
• 单一同位素质量: 310.14634696
• SMILES: n1c(sc(c1C)C)CNC(=O)C1CCN(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NCc1sc(c(n1)C)C
• InChI: InChI=1S/C14H22N4O2S/c1-9-10(2)21-13(17-9)7-16-14(20)11-3-5-18(6-4-11)8-12(15)19/h11H,3-8H2,1-2H3,(H2,15,19)(H,16,20)
• InChIKey: FZCGJDGPTOWPDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[(dimethyl-1,3-thiazol-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[(dimethyl-1,3-thiazol-2-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.6233015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.251789
• LogD (pH = 7.4): -0.68677473
• Log P: -0.41528243
• 摩尔折射率: 81.7915 cm^3
• 极化性: 31.468672 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: 0.18
• LOG S: -2.93
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5