3-{1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 352448
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCC(CC1)CCC(=O)NCC1CCCO1
• InChI: InChI=1S/C24H35N3O3/c1-17-21-14-19(29-2)6-7-22(21)26-23(17)16-27-11-9-18(10-12-27)5-8-24(28)25-15-20-4-3-13-30-20/h6-7,14,18,20,26H,3-5,8-13,15-16H2,1-2H3,(H,25,28)
• InChIKey: FWAVOAPJCXICKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-{1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-4-piperidinyl}-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.803589
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.38485023
• LogD (pH = 7.4): 1.1943998
• Log P: 2.830759
• 摩尔折射率: 119.6007 cm^3
• 极化性: 47.565887 Å^3
• 极化表面积: 66.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.22
• LOG S: -4.32
• 极化表面积: 66.59 Å^2
• 可自由旋转的化学键: 7