1-{4-[(4-methylphenyl)sulfanyl]piperidin-1-yl}-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propan-1-one

• ChemBase编号: 644627
• 分子式: C21H30N6O2S
• 平均质量: 430.5669
• 单一同位素质量: 430.21509523
• SMILES: c1(n(nnn1)CCC(=O)N1CCC(Sc2ccc(cc2)C)CC1)CN1CCOCC1
• Canonical SMILES: Cc1ccc(cc1)SC1CCN(CC1)C(=O)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C21H30N6O2S/c1-17-2-4-18(5-3-17)30-19-6-9-26(10-7-19)21(28)8-11-27-20(22-23-24-27)16-25-12-14-29-15-13-25/h2-5,19H,6-16H2,1H3
• InChIKey: PGEHHCJTSYZWEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-methylphenyl)sulfanyl]piperidin-1-yl}-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propan-1-one
• IUPAC传统名: 1-{4-[(4-methylphenyl)sulfanyl]piperidin-1-yl}-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propan-1-one
• 别名: 4-{[1-(3-{4-[(4-methylphenyl)thio]-1-piperidinyl}-3-oxopropyl)-1H-tetrazol-5-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1965023
• LogD (pH = 7.4): 1.2474552
• Log P: 1.2481451
• 摩尔折射率: 132.2979 cm^3
• 极化性: 45.72033 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 1.56
• LOG S: -1.78
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7