1-[2-(aminomethyl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 522219
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N1C(CN)CCCC1
• Canonical SMILES: NCC1CCCCN1C(=O)Cc1c(C)[nH]c2c1cc(C)cc2C
• InChI: InChI=1S/C19H27N3O/c1-12-8-13(2)19-17(9-12)16(14(3)21-19)10-18(23)22-7-5-4-6-15(22)11-20/h8-9,15,21H,4-7,10-11,20H2,1-3H3
• InChIKey: LQOCMKCUZLPSAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(aminomethyl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[2-(aminomethyl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: ({1-[(2,5,7-trimethyl-1H-indol-3-yl)acetyl]-2-piperidinyl}methyl)amine

理论计算性质

JChem

• Acid pKa: 16.857044
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.25455415
• LogD (pH = 7.4): 0.92933017
• Log P: 2.6897192
• 摩尔折射率: 95.0618 cm^3
• 极化性: 37.594257 Å^3
• 极化表面积: 62.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.76
• LOG S: -3.84
• 极化表面积: 62.12 Å^2
• 可自由旋转的化学键: 3