1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 513376
• 分子式: C21H26N6OS2
• 平均质量: 442.60074
• 单一同位素质量: 442.16095148
• SMILES: c1(ncc(s1)CN1CCC(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CC1)N(C)C
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cnc(s1)N(C)C)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C21H26N6OS2/c1-14-24-25-20(29-14)16-5-4-6-17(11-16)23-19(28)15-7-9-27(10-8-15)13-18-12-22-21(30-18)26(2)3/h4-6,11-12,15H,7-10,13H2,1-3H3,(H,23,28)
• InChIKey: DFFITODXZSKQRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.732845
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4051561
• LogD (pH = 7.4): 2.1747239
• Log P: 2.9284623
• 摩尔折射率: 135.0278 cm^3
• 极化性: 46.3644 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -5.66
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5