(2S)-1-methyl-2-[(2S,4R)-2-methyl-4-phenylpentyl]piperidine

• ChemBase编号: 5699
• 分子式: C18H29N
• 平均质量: 259.42956
• 单一同位素质量: 259.22999993
• SMILES: [C@H](C)(C[C@@H](C)c1ccccc1)C[C@@H]1CCCCN1C
• Canonical SMILES: C[C@@H](C[C@H](c1ccccc1)C)C[C@@H]1CCCCN1C
• InChI: InChI=1S/C18H29N/c1-15(14-18-11-7-8-12-19(18)3)13-16(2)17-9-5-4-6-10-17/h4-6,9-10,15-16,18H,7-8,11-14H2,1-3H3/t15-,16+,18-/m0/s1
• InChIKey: UEEAJOUBQAEABH-JZXOWHBKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-methyl-2-[(2S,4R)-2-methyl-4-phenylpentyl]piperidine
• IUPAC传统名: (2S)-1-methyl-2-[(2S,4R)-2-methyl-4-phenylpentyl]piperidine
• 别名: (2S)-1-methyl-2-[(2S,4R)-2-methyl-4-phenylpentyl]piperidine

登记号

• PubChem SID: 99444542; 160969126
• PubChem CID: 46937121

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.5595082
• LogD (pH = 7.4): 2.4537556
• Log P: 5.021181
• 摩尔折射率: 84.0681 cm^3
• 极化性: 33.241737 Å^3
• 极化表面积: 3.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 5.34
• LOG S: -5.84
• 溶解度: 3.71e-04 g/l

详细说明

DrugBank - DB08071

Drug information: experimental