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

• ChemBase编号: 559853
• 分子式: C18H32N6OS
• 平均质量: 380.55128
• 单一同位素质量: 380.23583067
• SMILES: c1(n(nnn1)CCCC(=O)N(C1CCSCC1)C)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)N(C1CCSCC1)C
• InChI: InChI=1S/C18H32N6OS/c1-15-5-10-23(11-6-15)14-17-19-20-21-24(17)9-3-4-18(25)22(2)16-7-12-26-13-8-16/h15-16H,3-14H2,1-2H3
• InChIKey: IQQRUQGPEMMMDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.43451324
• LogD (pH = 7.4): 0.8763551
• Log P: 1.0013871
• 摩尔折射率: 119.7026 cm^3
• 极化性: 41.04908 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.28
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7