3-ethyl-N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-1H-indole-2-carboxamide

• ChemBase编号: 335695
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1([nH]c2c(c1CC)cccc2)C(=O)NCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCNC(=O)c1[nH]c2c(c1CC)cccc2
• InChI: InChI=1S/C19H27N3O2/c1-2-15-16-7-3-4-8-17(16)21-18(15)19(24)20-9-11-22-10-5-6-14(12-22)13-23/h3-4,7-8,14,21,23H,2,5-6,9-13H2,1H3,(H,20,24)
• InChIKey: MPWSHEMXDPGSLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-1H-indole-2-carboxamide
• IUPAC传统名: 3-ethyl-N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-1H-indole-2-carboxamide
• 别名: 3-ethyl-N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.437242
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.70124036
• LogD (pH = 7.4): 1.0710038
• Log P: 1.863177
• 摩尔折射率: 97.1019 cm^3
• 极化性: 38.13505 Å^3
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.46
• LOG S: -3.7
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 6