(3S,4S)-1-[(3-chloropyridin-4-yl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase编号: 579185
• 分子式: C21H21ClN2O
• 平均质量: 352.85724
• 单一同位素质量: 352.13424098
• SMILES: N1(Cc2c(Cl)cncc2)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)Cc1ccncc1Cl
• InChI: InChI=1S/C21H21ClN2O/c22-20-12-23-9-7-18(20)13-24-10-8-19(21(25)14-24)17-6-5-15-3-1-2-4-16(15)11-17/h1-7,9,11-12,19,21,25H,8,10,13-14H2/t19-,21+/m0/s1
• InChIKey: ZNKAAIJLBTWRLK-PZJWPPBQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4641695
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4909855
• LogD (pH = 7.4): 3.1606898
• Log P: 3.564731
• 摩尔折射率: 101.7689 cm^3
• 极化性: 40.823315 Å^3
• 极化表面积: 36.36 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: 1
• Log P: 3.95
• LOG S: -4.14
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3