N-[3-(1H-indol-2-yl)phenyl]-1-(thian-4-yl)piperidine-3-carboxamide

• ChemBase编号: 454695
• 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)c1cc(NC(=O)C2CN(C3CCSCC3)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCSCC1)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C25H29N3OS/c29-25(20-7-4-12-28(17-20)22-10-13-30-14-11-22)26-21-8-3-6-18(15-21)24-16-19-5-1-2-9-23(19)27-24/h1-3,5-6,8-9,15-16,20,22,27H,4,7,10-14,17H2,(H,26,29)
• InChIKey: WLVBHGAUJGNNRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-indol-2-yl)phenyl]-1-(thian-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[3-(1H-indol-2-yl)phenyl]-1-(thian-4-yl)piperidine-3-carboxamide
• 别名: N-[3-(1H-indol-2-yl)phenyl]-1-(tetrahydro-2H-thiopyran-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.761648
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.92127365
• LogD (pH = 7.4): 1.9030026
• Log P: 4.372138
• 摩尔折射率: 127.0466 cm^3
• 极化性: 51.16888 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: 4.62
• LOG S: -6.55
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 4