N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-(1-methyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 367585
• 分子式: C28H36N4O
• 平均质量: 444.61164
• 单一同位素质量: 444.28891179
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)N(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C28H36N4O/c1-30-21-24(26-10-4-5-11-27(26)30)17-28(33)32(20-23-7-6-14-29-18-23)19-22-12-15-31(16-13-22)25-8-2-3-9-25/h4-7,10-11,14,18,21-22,25H,2-3,8-9,12-13,15-17,19-20H2,1H3
• InChIKey: RTYCBVCBQROSLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-(1-methyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-(1-methylindol-3-yl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-2-(1-methyl-1H-indol-3-yl)-N-(3-pyridinylmethyl)acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 3.5
• LOG S: -5.15

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.39591372
• LogD (pH = 7.4): 1.4211626
• Log P: 3.9227512
• 摩尔折射率: 134.1024 cm^3
• 极化性: 53.097675 Å^3
• 极化表面积: 41.37 Å^2