1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine

• ChemBase编号: 419615
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CC(N(CCc2ncccc2)C)CCC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCCC(C1)N(CCc1ccccn1)C
• InChI: InChI=1S/C24H32N4O/c1-18-22-15-21(29-3)9-10-23(22)26-24(18)17-28-13-6-8-20(16-28)27(2)14-11-19-7-4-5-12-25-19/h4-5,7,9-10,12,15,20,26H,6,8,11,13-14,16-17H2,1-3H3
• InChIKey: GDXMJYPCIAGSQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• IUPAC传统名: 1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• 别名: 1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]-3-piperidinamine

理论计算性质

JChem

• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 17.04272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.025079872
• LogD (pH = 7.4): 1.6523573
• Log P: 3.5986502
• 摩尔折射率: 118.9323 cm^3
• 极化性: 47.393147 Å^3

Provided by Chembridge

• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 3.92
• LOG S: -3.81