(4S)-3,3,4-trimethyl-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-4-ol

• ChemBase编号: 647030
• 分子式: C16H29N3O
• 平均质量: 279.42096
• 单一同位素质量: 279.23106256
• SMILES: c1(c(n(nc1)CCC)C)CN1CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: CCCn1ncc(c1C)CN1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C16H29N3O/c1-6-8-19-13(2)14(10-17-19)11-18-9-7-16(5,20)15(3,4)12-18/h10,20H,6-9,11-12H2,1-5H3/t16-/m0/s1
• InChIKey: ASHBXUPSZRIOSO-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3,3,4-trimethyl-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-4-ol
• IUPAC传统名: (4S)-3,3,4-trimethyl-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-4-ol
• 别名: (4S*)-3,3,4-trimethyl-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.5055485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.81936216
• LogD (pH = 7.4): 0.9431104
• Log P: 1.9917058
• 摩尔折射率: 95.0482 cm^3
• 极化性: 32.330784 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -1.9
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4