(3S,4R)-4-(hydroxymethyl)-1-[1-(2-methoxyphenyl)piperidin-4-yl]piperidin-3-ol

• ChemBase编号: 761192
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(C[C@H]([C@H](CC1)CO)O)C1CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C18H28N2O3/c1-23-18-5-3-2-4-16(18)19-10-7-15(8-11-19)20-9-6-14(13-21)17(22)12-20/h2-5,14-15,17,21-22H,6-13H2,1H3/t14-,17-/m1/s1
• InChIKey: VSQJMRQNBDVLOU-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(hydroxymethyl)-1-[1-(2-methoxyphenyl)piperidin-4-yl]piperidin-3-ol
• IUPAC传统名: (3S,4R)-4-(hydroxymethyl)-1-[1-(2-methoxyphenyl)piperidin-4-yl]piperidin-3-ol
• 别名: (3S*,4R*)-4-(hydroxymethyl)-1'-(2-methoxyphenyl)-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.451323
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5351033
• LogD (pH = 7.4): -0.97071993
• Log P: 0.695738
• 摩尔折射率: 92.2059 cm^3
• 极化性: 35.552116 Å^3
• 极化表面积: 56.17 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: 2
• Log P: 1.11
• LOG S: -1.48
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 4