methyl 2-[3-({[1-(pyridin-2-ylmethyl)piperidin-3-yl]amino}methyl)-1H-indol-1-yl]acetate

• ChemBase编号: 578173
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: n1(cc(c2c1cccc2)CNC1CN(Cc2ncccc2)CCC1)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1cc(c2c1cccc2)CNC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C23H28N4O2/c1-29-23(28)17-27-14-18(21-9-2-3-10-22(21)27)13-25-20-8-6-12-26(16-20)15-19-7-4-5-11-24-19/h2-5,7,9-11,14,20,25H,6,8,12-13,15-17H2,1H3
• InChIKey: CCHGATVASRRPPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[3-({[1-(pyridin-2-ylmethyl)piperidin-3-yl]amino}methyl)-1H-indol-1-yl]acetate
• IUPAC传统名: methyl 2-[3-({[1-(pyridin-2-ylmethyl)piperidin-3-yl]amino}methyl)indol-1-yl]acetate
• 别名: methyl [3-({[1-(2-pyridinylmethyl)-3-piperidinyl]amino}methyl)-1H-indol-1-yl]acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8235501
• LogD (pH = 7.4): 0.27909705
• Log P: 2.5503917
• 摩尔折射率: 113.3067 cm^3
• 极化性: 45.752457 Å^3
• 极化表面积: 59.39 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: 6
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.85
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7