1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butan-1-one

• ChemBase编号: 769212
• 分子式: C18H32N6O3
• 平均质量: 380.48508
• 单一同位素质量: 380.25358891
• SMILES: c1(n(nnn1)CCCC(=O)N1CC(COCC1)CO)CN1CCC(CC1)C
• Canonical SMILES: OCC1COCCN(C1)C(=O)CCCn1nnnc1CN1CCC(CC1)C
• InChI: InChI=1S/C18H32N6O3/c1-15-4-7-22(8-5-15)12-17-19-20-21-24(17)6-2-3-18(26)23-9-10-27-14-16(11-23)13-25/h15-16,25H,2-14H2,1H3
• InChIKey: ZWEGMEJRSIRXEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butan-1-one
• IUPAC传统名: 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}butan-1-one
• 别名: [4-(4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-tetrazol-1-yl}butanoyl)-1,4-oxazepan-6-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.357741
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.1419902
• LogD (pH = 7.4): -0.83112174
• Log P: -0.7060897
• 摩尔折射率: 115.1737 cm^3
• 极化性: 39.349106 Å^3
• 极化表面积: 96.61 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: 1
• Log P: 0.09
• LOG S: -3.36
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 7