(3S,4S)-4-[({[4-(pyridin-2-yl)phenyl]methyl}amino)methyl]piperidin-3-ol

• ChemBase编号: 499834
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: n1c(c2ccc(cc2)CNC[C@H]2[C@H](O)CNCC2)cccc1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1CNCc1ccc(cc1)c1ccccn1
• InChI: InChI=1S/C18H23N3O/c22-18-13-19-10-8-16(18)12-20-11-14-4-6-15(7-5-14)17-3-1-2-9-21-17/h1-7,9,16,18-20,22H,8,10-13H2/t16-,18+/m0/s1
• InChIKey: YXJFQVGJVUAOHH-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-[({[4-(pyridin-2-yl)phenyl]methyl}amino)methyl]piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-[({[4-(pyridin-2-yl)phenyl]methyl}amino)methyl]piperidin-3-ol
• 别名: (3S*,4S*)-4-{[(4-pyridin-2-ylbenzyl)amino]methyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.547196
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.980755
• LogD (pH = 7.4): -2.9388373
• Log P: 1.41801
• 摩尔折射率: 88.1504 cm^3
• 极化性: 36.279797 Å^3
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.13
• LOG S: -1.33
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 5