1-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 715014
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: c1([nH]c2c(c1)cccc2)CN1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C23H34N4O2/c1-29-14-10-24-23(28)19-6-4-11-27(16-19)21-8-12-26(13-9-21)17-20-15-18-5-2-3-7-22(18)25-20/h2-3,5,7,15,19,21,25H,4,6,8-14,16-17H2,1H3,(H,24,28)
• InChIKey: NNPNIDVNQSCXQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• 别名: 1'-(1H-indol-2-ylmethyl)-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.482171
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2045581
• LogD (pH = 7.4): -1.2615658
• Log P: 1.5589879
• 摩尔折射率: 117.0061 cm^3
• 极化性: 46.667473 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.56
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 7