dimethyl(3-{2-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)amine

• ChemBase编号: 440239
• 分子式: C17H26N6OS
• 平均质量: 362.49294
• 单一同位素质量: 362.18888048
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CCCN(C)C)CC2)c(nns1)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)c1snnc1C)C
• InChI: InChI=1S/C17H26N6OS/c1-13-15(25-20-19-13)17(24)23-10-5-14(6-11-23)16-18-7-12-22(16)9-4-8-21(2)3/h7,12,14H,4-6,8-11H2,1-3H3
• InChIKey: IJCKQEBTFWOAFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(3-{2-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)amine
• IUPAC传统名: dimethyl(3-{2-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]imidazol-1-yl}propyl)amine
• 别名: N,N-dimethyl-3-(2-{1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-4-piperidinyl}-1H-imidazol-1-yl)-1-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.396618
• LogD (pH = 7.4): -1.5712265
• Log P: 0.7003627
• 摩尔折射率: 100.5763 cm^3
• 极化性: 37.44923 Å^3
• 极化表面积: 67.15 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: 0
• Log P: -0.02
• LOG S: -3.14
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6