(3S,4S)-4-({[(9-ethyl-9H-carbazol-3-yl)methyl]amino}methyl)piperidin-3-ol

• ChemBase编号: 677412
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: n1(c2c(c3c1cccc3)cc(cc2)CNC[C@H]1[C@H](O)CNCC1)CC
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)CNC[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C21H27N3O/c1-2-24-19-6-4-3-5-17(19)18-11-15(7-8-20(18)24)12-23-13-16-9-10-22-14-21(16)25/h3-8,11,16,21-23,25H,2,9-10,12-14H2,1H3/t16-,21+/m0/s1
• InChIKey: BSQFVXZETFHLBT-HRAATJIYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-({[(9-ethyl-9H-carbazol-3-yl)methyl]amino}methyl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-({[(9-ethylcarbazol-3-yl)methyl]amino}methyl)piperidin-3-ol
• 别名: (3S*,4S*)-4-({[(9-ethyl-9H-carbazol-3-yl)methyl]amino}methyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.547198
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -4.0864167
• LogD (pH = 7.4): -2.1710086
• Log P: 2.3007307
• 摩尔折射率: 102.6026 cm^3
• 极化性: 42.611885 Å^3
• 极化表面积: 49.22 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: 3
• 质子供体: 3
• Log P: 3.03
• LOG S: -4.35
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 5