(3R,4R)-4-(azepan-1-yl)-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]piperidin-3-ol

• ChemBase编号: 821438
• 分子式: C19H34N4O
• 平均质量: 334.49946
• 单一同位素质量: 334.27326173
• SMILES: n1n(c(cc1C)C)CCCN1C[C@H]([C@H](N2CCCCCC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CCCn2nc(cc2C)C)CC[C@H]1N1CCCCCC1
• InChI: InChI=1S/C19H34N4O/c1-16-14-17(2)23(20-16)12-7-9-21-13-8-18(19(24)15-21)22-10-5-3-4-6-11-22/h14,18-19,24H,3-13,15H2,1-2H3/t18-,19-/m1/s1
• InChIKey: YEVCYQGOIIOBID-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(azepan-1-yl)-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(azepan-1-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperidin-3-ol
• 别名: (3R*,4R*)-4-(1-azepanyl)-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.225115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.650906
• LogD (pH = 7.4): -1.5641826
• Log P: 1.4420879
• 摩尔折射率: 110.8783 cm^3
• 极化性: 38.577938 Å^3
• 极化表面积: 44.53 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: 5
• 质子供体: 1
• Log P: 2.61
• LOG S: -2.75
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5