(3S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol

• ChemBase编号: 716802
• 分子式: C19H29NO3
• 平均质量: 319.43846
• 单一同位素质量: 319.21474379
• SMILES: [C@H]1([C@@](CCN(C1)Cc1cc2c(OCCO2)cc1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)Cc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C19H29NO3/c1-14(2)10-16-13-20(7-6-19(16,3)21)12-15-4-5-17-18(11-15)23-9-8-22-17/h4-5,11,14,16,21H,6-10,12-13H2,1-3H3/t16-,19+/m0/s1
• InChIKey: JNUQMMKSILPMEU-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• IUPAC传统名: (3S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• 别名: (3S*,4R*)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-isobutyl-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.708825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34255677
• LogD (pH = 7.4): 1.3631707
• Log P: 2.6818914
• 摩尔折射率: 92.0876 cm^3
• 极化性: 36.30561 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.1
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4