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

• ChemBase编号: 508992
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: c1(c(n(c2c1cccc2)C)C)CN1CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1c(C)n(c2c1cccc2)C
• InChI: InChI=1S/C24H35N3O2/c1-18-22(21-7-3-4-8-23(21)26(18)2)17-27-13-11-19(12-14-27)9-10-24(28)25-16-20-6-5-15-29-20/h3-4,7-8,19-20H,5-6,9-17H2,1-2H3,(H,25,28)
• InChIKey: LZSCZRHPQQNMKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.983917
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.47210234
• LogD (pH = 7.4): 0.5133495
• Log P: 2.9782453
• 摩尔折射率: 118.2652 cm^3
• 极化性: 46.82534 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.68
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 7