1-benzyl(3,3,5,5-2H4)piperidin-4-ol

• ChemBase编号: 161924
• 分子式: C12H17NO
• 平均质量: 191.26948
• 单一同位素质量: 191.13101417
• SMILES: C1(CCN(CC1)Cc1ccccc1)O
• Canonical SMILES: OC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C12H17NO/c14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2
• InChIKey: BPPZXJZYCOETDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl(3,3,5,5-^2H₄)piperidin-4-ol
• IUPAC传统名: 1-benzyl(3,3,5,5-^2H₄)piperidin-4-ol
• 别名: 1-(Phenylmethyl)-4-piperidinol-d4; 4-Hydroxy-1-benzylpiperidine-d4; 4-Hydroxy-N-benzylpiperidine-d4; N-Benzyl-4-hydroxypiperidine-d4; NSC 72991-d4; 1-(Phenylmethyl)-4-piperidin-3,3,5,5-d4-ol; 1-Benzyl-4-piperidinol-3,3,5,5-d4

登记号

• CAS号: 88227-11-6
• PubChem SID: 162256059
• PubChem CID: 46783596

理论计算性质

• Acid pKa: 15.179255
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.8990737
• LogD (pH = 7.4): -0.25087833
• Log P: 1.2327021
• 摩尔折射率: 58.325 cm^3
• 极化性: 22.809 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B288618

A labelled substituted piperidine as pesticide.