(3S,4R)-3-ethyl-4-methyl-1-(9-methyl-9H-carbazole-3-carbonyl)piperidin-4-ol

• ChemBase编号: 676994
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: n1(c2c(c3c1cccc3)cc(C(=O)N1C[C@@H]([C@@](CC1)(O)C)CC)cc2)C
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)c1ccc2c(c1)c1ccccc1n2C
• InChI: InChI=1S/C22H26N2O2/c1-4-16-14-24(12-11-22(16,2)26)21(25)15-9-10-20-18(13-15)17-7-5-6-8-19(17)23(20)3/h5-10,13,16,26H,4,11-12,14H2,1-3H3/t16-,22+/m0/s1
• InChIKey: UQWPNHSMGUMGFW-KSFYIVLOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-ethyl-4-methyl-1-(9-methyl-9H-carbazole-3-carbonyl)piperidin-4-ol
• IUPAC传统名: (3S,4R)-3-ethyl-4-methyl-1-(9-methylcarbazole-3-carbonyl)piperidin-4-ol
• 别名: (3S*,4R*)-3-ethyl-4-methyl-1-[(9-methyl-9H-carbazol-3-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.708084
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1350825
• LogD (pH = 7.4): 3.1350827
• Log P: 3.1350827
• 摩尔折射率: 104.6206 cm^3
• 极化性: 42.31434 Å^3
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.33
• LOG S: -5.71
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 2