1-{4-[({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}amino)methyl]phenoxy}-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 776083
• 分子式: C19H30N6O2S
• 平均质量: 406.5455
• 单一同位素质量: 406.21509523
• SMILES: c1(n(nnn1)C)SCCNCc1ccc(OCC(CN2CCCCC2)O)cc1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccc(cc1)CNCCSc1nnnn1C
• InChI: InChI=1S/C19H30N6O2S/c1-24-19(21-22-23-24)28-12-9-20-13-16-5-7-18(8-6-16)27-15-17(26)14-25-10-3-2-4-11-25/h5-8,17,20,26H,2-4,9-15H2,1H3
• InChIKey: KMJFDDSNMIYJNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}amino)methyl]phenoxy}-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-{4-[({2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}amino)methyl]phenoxy}-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-{4-[({2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}amino)methyl]phenoxy}-3-(1-piperidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079132
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.3068566
• LogD (pH = 7.4): -1.1919138
• Log P: 1.8465676
• 摩尔折射率: 125.8938 cm^3
• 极化性: 43.70681 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 2.16
• LOG S: -2.88
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 11