[1-(pyridin-3-yl)propan-2-yl](2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)amine

• ChemBase编号: 521050
• 分子式: C21H25N3
• 平均质量: 319.4433
• 单一同位素质量: 319.20484782
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(Cc1cnccc1)C)CCCC2
• Canonical SMILES: CC(Cc1cccnc1)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C21H25N3/c1-15(11-16-5-4-10-22-13-16)23-14-17-8-9-21-19(12-17)18-6-2-3-7-20(18)24-21/h4-5,8-10,12-13,15,23-24H,2-3,6-7,11,14H2,1H3
• InChIKey: NQZBRPVJMOQVCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(pyridin-3-yl)propan-2-yl](2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)amine
• IUPAC传统名: [1-(pyridin-3-yl)propan-2-yl](6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)amine
• 别名: 1-(3-pyridinyl)-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)-2-propanamine

理论计算性质

JChem

• Acid pKa: 17.251265
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.8467975
• LogD (pH = 7.4): 1.7013888
• Log P: 4.0587416
• 摩尔折射率: 99.5357 cm^3
• 极化性: 39.623135 Å^3
• 极化表面积: 40.71 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: 2
• 质子供体: 2
• Log P: 3.98
• LOG S: -4.33
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 5