3-(1-{[1-(propan-2-yl)-1H-indol-3-yl]methyl}piperidin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 646751
• 分子式: C24H35N3O
• 平均质量: 381.5542
• 单一同位素质量: 381.27801276
• SMILES: n1(cc(c2c1cccc2)CN1CCC(CCC(=O)N2CCCC2)CC1)C(C)C
• Canonical SMILES: O=C(N1CCCC1)CCC1CCN(CC1)Cc1cn(c2c1cccc2)C(C)C
• InChI: InChI=1S/C24H35N3O/c1-19(2)27-18-21(22-7-3-4-8-23(22)27)17-25-15-11-20(12-16-25)9-10-24(28)26-13-5-6-14-26/h3-4,7-8,18-20H,5-6,9-17H2,1-2H3
• InChIKey: HLFIWOOUWHJEPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[1-(propan-2-yl)-1H-indol-3-yl]methyl}piperidin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(1-isopropylindol-3-yl)methyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-isopropyl-3-({4-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-piperidinyl}methyl)-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.36992314
• LogD (pH = 7.4): 1.6299447
• Log P: 3.7629514
• 摩尔折射率: 116.4659 cm^3
• 极化性: 46.245308 Å^3
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.71
• LOG S: -4.7
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 5