3-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-[3-(piperidin-1-ylmethyl)phenyl]urea

• ChemBase编号: 497420
• 分子式: C17H25N7OS
• 平均质量: 375.4917
• 单一同位素质量: 375.18412946
• SMILES: c1(n(nnn1)C)SCCNC(=O)Nc1cc(CN2CCCCC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)CN1CCCCC1)NCCSc1nnnn1C
• InChI: InChI=1S/C17H25N7OS/c1-23-17(20-21-22-23)26-11-8-18-16(25)19-15-7-5-6-14(12-15)13-24-9-3-2-4-10-24/h5-7,12H,2-4,8-11,13H2,1H3,(H2,18,19,25)
• InChIKey: BVXUPIBTOIZKBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-[3-(piperidin-1-ylmethyl)phenyl]urea
• IUPAC传统名: 3-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-[3-(piperidin-1-ylmethyl)phenyl]urea
• 别名: N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-N'-[3-(piperidin-1-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.49684
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9151571
• LogD (pH = 7.4): 0.78291553
• Log P: 2.1268182
• 摩尔折射率: 119.1801 cm^3
• 极化性: 39.541786 Å^3
• 极化表面积: 87.97 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: 2
• Log P: 1.98
• LOG S: -3.63
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 7