1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 483877
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: N1(C(=O)CCn2ncnc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)CCn1cncn1
• InChI: InChI=1S/C16H26N4O3/c1-13-10-19(15(21)2-6-20-12-17-11-18-20)7-5-16(13,22)14-3-8-23-9-4-14/h11-14,22H,2-10H2,1H3/t13-,16+/m1/s1
• InChIKey: IQJSNXPVGKGLSR-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: (3R*,4R*)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.271402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.78731257
• LogD (pH = 7.4): -0.7870726
• Log P: -0.7870695
• 摩尔折射率: 97.8589 cm^3
• 极化性: 33.154007 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.33
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 4