3,5,7-trimethyl-N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1H-indole-2-carboxamide

• ChemBase编号: 757188
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)NC1CCN(CC2OCCC2)CC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)NC1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C22H31N3O2/c1-14-11-15(2)20-19(12-14)16(3)21(24-20)22(26)23-17-6-8-25(9-7-17)13-18-5-4-10-27-18/h11-12,17-18,24H,4-10,13H2,1-3H3,(H,23,26)
• InChIKey: DFVXNUKYJLZRSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5,7-trimethyl-N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1H-indole-2-carboxamide
• IUPAC传统名: 3,5,7-trimethyl-N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1H-indole-2-carboxamide
• 别名: 3,5,7-trimethyl-N-[1-(tetrahydro-2-furanylmethyl)-4-piperidinyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.090442
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.07168317
• LogD (pH = 7.4): 1.7942725
• Log P: 3.0519845
• 摩尔折射率: 109.8265 cm^3
• 极化性: 42.85027 Å^3
• 极化表面积: 57.36 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: 3
• 质子供体: 2
• Log P: 3.31
• LOG S: -4.72
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 4