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

• ChemBase编号: 841498
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)CCC(CC1)CCC(=O)NCC1OCCC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H33N3O3/c28-23(26-17-20-4-3-15-30-20)9-7-18-11-13-27(14-12-18)24(29)10-8-19-16-25-22-6-2-1-5-21(19)22/h1-2,5-6,16,18,20,25H,3-4,7-15,17H2,(H,26,28)
• InChIKey: YTHSEBMTQHSJDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585891
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3363373
• LogD (pH = 7.4): 2.3363376
• Log P: 2.3363376
• 摩尔折射率: 117.2003 cm^3
• 极化性: 46.645958 Å^3
• 极化表面积: 74.43 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: 3
• 质子供体: 2
• Log P: 1.66
• LOG S: -4.97
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 8