N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide

• ChemBase编号: 559097
• 分子式: C20H33N7OS
• 平均质量: 419.58732
• 单一同位素质量: 419.24672971
• SMILES: c1(nc(sc1C)C)C(N(C(=O)CCCn1c(nnn1)CN1CCC(CC1)C)C)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C20H33N7OS/c1-14-8-11-26(12-9-14)13-18-22-23-24-27(18)10-6-7-19(28)25(5)15(2)20-16(3)29-17(4)21-20/h14-15H,6-13H2,1-5H3
• InChIKey: KPBGCISJTFCRTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}butanamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}butanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5119694
• LogD (pH = 7.4): 1.8260809
• Log P: 1.9511545
• 摩尔折射率: 128.5392 cm^3
• 极化性: 44.10123 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.25
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 8