N-[4-(1H-indol-2-yl)phenyl]-1-(thian-4-yl)piperidine-4-carboxamide

• ChemBase编号: 651807
• 分子式: C25H29N3OS
• 平均质量: 419.58226
• 单一同位素质量: 419.20313356
• SMILES: c1([nH]c2c(c1)cccc2)c1ccc(NC(=O)C2CCN(CC2)C2CCSCC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCSCC1)Nc1ccc(cc1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C25H29N3OS/c29-25(19-9-13-28(14-10-19)22-11-15-30-16-12-22)26-21-7-5-18(6-8-21)24-17-20-3-1-2-4-23(20)27-24/h1-8,17,19,22,27H,9-16H2,(H,26,29)
• InChIKey: JCITUUNODJHEOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1H-indol-2-yl)phenyl]-1-(thian-4-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(1H-indol-2-yl)phenyl]-1-(thian-4-yl)piperidine-4-carboxamide
• 别名: N-[4-(1H-indol-2-yl)phenyl]-1-(tetrahydro-2H-thiopyran-4-yl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.919141
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.7856557
• LogD (pH = 7.4): 1.8911389
• Log P: 4.216231
• 摩尔折射率: 127.2006 cm^3
• 极化性: 51.167458 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.73
• LOG S: -6.56
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 4