N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide

• ChemBase编号: 675465
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(CC(C(=O)NCCN2c3c(CC2)cccc3)CCC1)C1CCOCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C21H31N3O2/c25-21(18-5-3-11-24(16-18)19-8-14-26-15-9-19)22-10-13-23-12-7-17-4-1-2-6-20(17)23/h1-2,4,6,18-19H,3,5,7-16H2,(H,22,25)
• InChIKey: GFHJQYMBVNFYBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.961308
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7187923
• LogD (pH = 7.4): -0.7871048
• Log P: 1.7467604
• 摩尔折射率: 105.2376 cm^3
• 极化性: 40.253727 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.71
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5