(3S,4S)-4-(naphthalen-2-yl)-1-(piperidin-4-ylmethyl)piperidin-3-ol

• ChemBase编号: 357554
• 分子式: C21H28N2O
• 平均质量: 324.45982
• 单一同位素质量: 324.22016353
• SMILES: N1(C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O)CC1CCNCC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)CC1CCNCC1
• InChI: InChI=1S/C21H28N2O/c24-21-15-23(14-16-7-10-22-11-8-16)12-9-20(21)19-6-5-17-3-1-2-4-18(17)13-19/h1-6,13,16,20-22,24H,7-12,14-15H2/t20-,21+/m0/s1
• InChIKey: HORGSARUFRCULU-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(naphthalen-2-yl)-1-(piperidin-4-ylmethyl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(naphthalen-2-yl)-1-(piperidin-4-ylmethyl)piperidin-3-ol
• 别名: (3S*,4S*)-4-(2-naphthyl)-1-(piperidin-4-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.465104
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.1213236
• LogD (pH = 7.4): -2.6630995
• Log P: 2.5582445
• 摩尔折射率: 99.4828 cm^3
• 极化性: 40.3193 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.01
• LOG S: -3.13
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 3