N1-{5-[2-(dimethylamino)ethyl]-1,3,4-thiadiazol-2-yl}-N4-(furan-2-ylmethyl)piperidine-1,4-dicarboxamide

• ChemBase编号: 589932
• 分子式: C18H26N6O3S
• 平均质量: 406.50244
• 单一同位素质量: 406.17870972
• SMILES: c1(sc(nn1)CCN(C)C)NC(=O)N1CCC(C(=O)NCc2occc2)CC1
• Canonical SMILES: CN(CCc1nnc(s1)NC(=O)N1CCC(CC1)C(=O)NCc1ccco1)C
• InChI: InChI=1S/C18H26N6O3S/c1-23(2)8-7-15-21-22-17(28-15)20-18(26)24-9-5-13(6-10-24)16(25)19-12-14-4-3-11-27-14/h3-4,11,13H,5-10,12H2,1-2H3,(H,19,25)(H,20,22,26)
• InChIKey: HTSKKMMLQVFSFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-{5-[2-(dimethylamino)ethyl]-1,3,4-thiadiazol-2-yl}-N4-(furan-2-ylmethyl)piperidine-1,4-dicarboxamide
• IUPAC传统名: N1-{5-[2-(dimethylamino)ethyl]-1,3,4-thiadiazol-2-yl}-N4-(furan-2-ylmethyl)piperidine-1,4-dicarboxamide
• 别名: N~1~-{5-[2-(dimethylamino)ethyl]-1,3,4-thiadiazol-2-yl}-N~4~-(2-furylmethyl)piperidine-1,4-dicarboxamide

理论计算性质

JChem

• Acid pKa: 10.293563
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9743801
• LogD (pH = 7.4): -0.24234995
• Log P: 0.3101987
• 摩尔折射率: 108.869 cm^3
• 极化性: 40.181324 Å^3
• 极化表面积: 103.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.79
• LOG S: -2.8
• 极化表面积: 103.6 Å^2
• 可自由旋转的化学键: 7