1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 501605
• 分子式: C15H26N6O3
• 平均质量: 338.40534
• 单一同位素质量: 338.20663872
• SMILES: n1(nnnc1C)CC(=O)N1C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)Cn1nnnc1C
• InChI: InChI=1S/C15H26N6O3/c1-12-16-17-18-21(12)10-15(23)20-8-13(6-14(9-20)11-22)7-19-2-4-24-5-3-19/h13-14,22H,2-11H2,1H3/t13-,14-/m1/s1
• InChIKey: HWCFVRZDPZGHEV-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(5-methyl-1,2,3,4-tetrazol-1-yl)ethanone
• 别名: [(3R*,5R*)-1-[(5-methyl-1H-tetrazol-1-yl)acetyl]-5-(4-morpholinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430075
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.9008794
• LogD (pH = 7.4): -2.3689635
• Log P: -2.1255167
• 摩尔折射率: 101.2218 cm^3
• 极化性: 33.784927 Å^3
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -2.25
• LOG S: -1.06
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 5