1-[3-({[(3,5-dimethyl-1H-indol-2-yl)methyl]amino}methyl)pyridin-2-yl]piperidin-3-ol

• ChemBase编号: 654026
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: [nH]1c(c(c2c1ccc(c2)C)C)CNCc1c(N2CC(O)CCC2)nccc1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNCc1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C22H28N4O/c1-15-7-8-20-19(11-15)16(2)21(25-20)13-23-12-17-5-3-9-24-22(17)26-10-4-6-18(27)14-26/h3,5,7-9,11,18,23,25,27H,4,6,10,12-14H2,1-2H3
• InChIKey: UOUMLIOKECZQSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({[(3,5-dimethyl-1H-indol-2-yl)methyl]amino}methyl)pyridin-2-yl]piperidin-3-ol
• IUPAC传统名: 1-[3-({[(3,5-dimethyl-1H-indol-2-yl)methyl]amino}methyl)pyridin-2-yl]piperidin-3-ol
• 别名: 1-[3-({[(3,5-dimethyl-1H-indol-2-yl)methyl]amino}methyl)-2-pyridinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.866624
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9776797
• LogD (pH = 7.4): 2.747741
• Log P: 3.5619652
• 摩尔折射率: 111.0537 cm^3
• 极化性: 43.235584 Å^3
• 极化表面积: 64.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.56
• LOG S: -4.77
• 极化表面积: 64.18 Å^2
• 可自由旋转的化学键: 5