[3-(2-phenoxyethyl)-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidin-3-yl]methanol

• ChemBase编号: 605339
• 分子式: C23H27N5O3
• 平均质量: 421.49218
• 单一同位素质量: 421.21138975
• SMILES: n1nn(cn1)Cc1ccc(C(=O)N2CC(CO)(CCOc3ccccc3)CCC2)cc1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccc(cc1)Cn1cnnn1)CCOc1ccccc1
• InChI: InChI=1S/C23H27N5O3/c29-17-23(12-14-31-21-5-2-1-3-6-21)11-4-13-27(16-23)22(30)20-9-7-19(8-10-20)15-28-18-24-25-26-28/h1-3,5-10,18,29H,4,11-17H2
• InChIKey: OLXUMGRCTBDXBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2-phenoxyethyl)-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(2-phenoxyethyl)-1-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidin-3-yl]methanol
• 别名: {3-(2-phenoxyethyl)-1-[4-(1H-tetrazol-1-ylmethyl)benzoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.06645
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0297873
• LogD (pH = 7.4): 2.0297875
• Log P: 2.0297875
• 摩尔折射率: 130.595 cm^3
• 极化性: 44.488316 Å^3
• 极化表面积: 93.37 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: 1
• Log P: 1.64
• LOG S: -4.42
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 8