2-{1-[(9-methyl-9H-carbazol-2-yl)methyl]piperidin-2-yl}acetic acid

• ChemBase编号: 757837
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: n1(c2c(c3c1cccc3)ccc(c2)CN1C(CC(=O)O)CCCC1)C
• Canonical SMILES: OC(=O)CC1CCCCN1Cc1ccc2c(c1)n(C)c1c2cccc1
• InChI: InChI=1S/C21H24N2O2/c1-22-19-8-3-2-7-17(19)18-10-9-15(12-20(18)22)14-23-11-5-4-6-16(23)13-21(24)25/h2-3,7-10,12,16H,4-6,11,13-14H2,1H3,(H,24,25)
• InChIKey: FYPZETOFAFUUQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(9-methyl-9H-carbazol-2-yl)methyl]piperidin-2-yl}acetic acid
• IUPAC传统名: {1-[(9-methylcarbazol-2-yl)methyl]piperidin-2-yl}acetic acid
• 别名: {1-[(9-methyl-9H-carbazol-2-yl)methyl]piperidin-2-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.841514
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1434534
• LogD (pH = 7.4): 1.1497103
• Log P: 1.1504515
• 摩尔折射率: 99.5078 cm^3
• 极化性: 40.908077 Å^3
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.97
• LOG S: -8.22
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 4