N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]piperidin-4-amine

• ChemBase编号: 692822
• 分子式: C16H23N3
• 平均质量: 257.37392
• 单一同位素质量: 257.18919775
• SMILES: c1([nH]c2c(c1C)cccc2)CN(C1CCNCC1)C
• Canonical SMILES: CN(C1CCNCC1)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C16H23N3/c1-12-14-5-3-4-6-15(14)18-16(12)11-19(2)13-7-9-17-10-8-13/h3-6,13,17-18H,7-11H2,1-2H3
• InChIKey: UGLAEZOCOIRIDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]piperidin-4-amine
• IUPAC传统名: N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]piperidin-4-amine
• 别名: N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.766697
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -3.3914087
• LogD (pH = 7.4): -1.1837355
• Log P: 2.0905852
• 摩尔折射率: 80.7623 cm^3
• 极化性: 32.612972 Å^3
• 极化表面积: 31.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.57
• LOG S: -2.27
• 极化表面积: 31.06 Å^2
• 可自由旋转的化学键: 3