3-[3-({[2-(4-hydroxypiperidin-1-yl)ethyl]amino}methyl)-1H-indol-1-yl]propanamide

• ChemBase编号: 458396
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: n1(cc(c2c1cccc2)CNCCN1CCC(CC1)O)CCC(=O)N
• Canonical SMILES: OC1CCN(CC1)CCNCc1cn(c2c1cccc2)CCC(=O)N
• InChI: InChI=1S/C19H28N4O2/c20-19(25)7-11-23-14-15(17-3-1-2-4-18(17)23)13-21-8-12-22-9-5-16(24)6-10-22/h1-4,14,16,21,24H,5-13H2,(H2,20,25)
• InChIKey: LUZMTJCKBMPVNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-({[2-(4-hydroxypiperidin-1-yl)ethyl]amino}methyl)-1H-indol-1-yl]propanamide
• IUPAC传统名: 3-[3-({[2-(4-hydroxypiperidin-1-yl)ethyl]amino}methyl)indol-1-yl]propanamide
• 别名: 3-[3-({[2-(4-hydroxypiperidin-1-yl)ethyl]amino}methyl)-1H-indol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.161935
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.9190092
• LogD (pH = 7.4): -2.0571432
• Log P: 0.09879025
• 摩尔折射率: 99.6388 cm^3
• 极化性: 39.947468 Å^3
• 极化表面积: 83.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.36
• LOG S: -2.02
• 极化表面积: 83.52 Å^2
• 可自由旋转的化学键: 8