N-ethyl-1-(1H-indol-2-ylmethyl)-N-(pyridin-4-ylmethyl)piperidin-3-amine

• ChemBase编号: 603166
• 分子式: C22H28N4
• 平均质量: 348.48452
• 单一同位素质量: 348.23139692
• SMILES: c1([nH]c2c(c1)cccc2)CN1CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)Cc1cc2c([nH]1)cccc2)Cc1ccncc1
• InChI: InChI=1S/C22H28N4/c1-2-26(15-18-9-11-23-12-10-18)21-7-5-13-25(17-21)16-20-14-19-6-3-4-8-22(19)24-20/h3-4,6,8-12,14,21,24H,2,5,7,13,15-17H2,1H3
• InChIKey: MQMJHJBSJFAGNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-(1H-indol-2-ylmethyl)-N-(pyridin-4-ylmethyl)piperidin-3-amine
• IUPAC传统名: N-ethyl-1-(1H-indol-2-ylmethyl)-N-(pyridin-4-ylmethyl)piperidin-3-amine
• 别名: N-ethyl-1-(1H-indol-2-ylmethyl)-N-(4-pyridinylmethyl)-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 15.660709
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22326018
• LogD (pH = 7.4): 1.3913481
• Log P: 3.2812233
• 摩尔折射率: 107.9993 cm^3
• 极化性: 43.23179 Å^3
• 极化表面积: 35.16 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: 1
• Log P: 3.75
• LOG S: -3.18
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5