2-(1H-indol-3-yl)-1-(3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)ethan-1-one

• ChemBase编号: 471141
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)N1CC(N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)Cc1c[nH]c2c1cccc2)CCc1ccccn1
• InChI: InChI=1S/C23H28N4O/c1-26(14-11-19-7-4-5-12-24-19)20-8-6-13-27(17-20)23(28)15-18-16-25-22-10-3-2-9-21(18)22/h2-5,7,9-10,12,16,20,25H,6,8,11,13-15,17H2,1H3
• InChIKey: QPSVTCJESVMYHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-3-yl)-1-(3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(1H-indol-3-yl)-1-(3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)ethanone
• 别名: 1-(1H-indol-3-ylacetyl)-N-methyl-N-[2-(2-pyridinyl)ethyl]-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 16.057808
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.24247602
• LogD (pH = 7.4): 1.5110986
• Log P: 2.65966
• 摩尔折射率: 111.9309 cm^3
• 极化性: 44.613464 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.16
• LOG S: -2.49
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6