[4-(2-phenylethyl)-1-[2-(1H-1,2,3,4-tetrazol-1-yl)pyridine-4-carbonyl]piperidin-4-yl]methanol

• ChemBase编号: 426499
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: n1(nnnc1)c1cc(C(=O)N2CCC(CC2)(CCc2ccccc2)CO)ccn1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1ccnc(c1)n1cnnn1)CCc1ccccc1
• InChI: InChI=1S/C21H24N6O2/c28-15-21(8-6-17-4-2-1-3-5-17)9-12-26(13-10-21)20(29)18-7-11-22-19(14-18)27-16-23-24-25-27/h1-5,7,11,14,16,28H,6,8-10,12-13,15H2
• InChIKey: JFHAMUVUKMBWJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(2-phenylethyl)-1-[2-(1H-1,2,3,4-tetrazol-1-yl)pyridine-4-carbonyl]piperidin-4-yl]methanol
• IUPAC传统名: [4-(2-phenylethyl)-1-[2-(1,2,3,4-tetrazol-1-yl)pyridine-4-carbonyl]piperidin-4-yl]methanol
• 别名: {4-(2-phenylethyl)-1-[2-(1H-tetrazol-1-yl)isonicotinoyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.105164
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8650497
• LogD (pH = 7.4): 1.8650502
• Log P: 1.8650502
• 摩尔折射率: 112.2587 cm^3
• 极化性: 41.090214 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.09
• LOG S: -4.16
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 6