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

• ChemBase编号: 481102
• 分子式: C17H29N5O3
• 平均质量: 351.44386
• 单一同位素质量: 351.22703981
• SMILES: N1(C(=O)CCc2nc([nH]n2)C)C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C17H29N5O3/c1-13-18-16(20-19-13)2-3-17(24)22-10-14(8-15(11-22)12-23)9-21-4-6-25-7-5-21/h14-15,23H,2-12H2,1H3,(H,18,19,20)/t14-,15-/m1/s1
• InChIKey: SBXKXTBNJUOKDN-HUUCEWRRSA-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]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: [(3R*,5R*)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-5-(4-morpholinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 9.137278
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.711445
• LogD (pH = 7.4): -1.1843148
• Log P: -1.0382692
• 摩尔折射率: 96.0398 cm^3
• 极化性: 36.43886 Å^3
• 极化表面积: 94.58 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: 6
• 质子供体: 2
• Log P: -1.7
• LOG S: -1.62
• 极化表面积: 94.58 Å^2
• 可自由旋转的化学键: 6