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

• ChemBase编号: 574094
• 分子式: C15H26N6O3
• 平均质量: 338.40534
• 单一同位素质量: 338.20663872
• SMILES: N1(C(=O)CCn2nnnc2)C[C@@H](CN2CCOCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)CCn1cnnn1
• InChI: InChI=1S/C15H26N6O3/c22-11-14-7-13(8-19-3-5-24-6-4-19)9-20(10-14)15(23)1-2-21-12-16-17-18-21/h12-14,22H,1-11H2/t13-,14+/m1/s1
• InChIKey: ZFSVPFYCOJSHKT-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: {(3S*,5R*)-5-(4-morpholinylmethyl)-1-[3-(1H-tetrazol-1-yl)propanoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.430076
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.7869315
• LogD (pH = 7.4): -2.2550156
• Log P: -2.0115685
• 摩尔折射率: 101.4805 cm^3
• 极化性: 33.860992 Å^3
• 极化表面积: 96.61 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: -1.81
• LOG S: -1.43
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 6