[(1-ethylpiperidin-3-yl)methyl](methyl)[(3-methyl-1H-indol-2-yl)methyl]amine

• ChemBase编号: 372123
• 分子式: C19H29N3
• 平均质量: 299.45366
• 单一同位素质量: 299.23614794
• SMILES: c1([nH]c2c(c1C)cccc2)CN(CC1CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)CN(Cc1[nH]c2c(c1C)cccc2)C
• InChI: InChI=1S/C19H29N3/c1-4-22-11-7-8-16(13-22)12-21(3)14-19-15(2)17-9-5-6-10-18(17)20-19/h5-6,9-10,16,20H,4,7-8,11-14H2,1-3H3
• InChIKey: NUXMRIYJLBMSJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethylpiperidin-3-yl)methyl](methyl)[(3-methyl-1H-indol-2-yl)methyl]amine
• IUPAC传统名: [(1-ethylpiperidin-3-yl)methyl](methyl)[(3-methyl-1H-indol-2-yl)methyl]amine
• 别名: 1-(1-ethyl-3-piperidinyl)-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 16.766932
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.2727277
• LogD (pH = 7.4): 0.26097044
• Log P: 3.3325987
• 摩尔折射率: 95.5248 cm^3
• 极化性: 38.154003 Å^3
• 极化表面积: 22.27 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: 2
• 质子供体: 1
• Log P: 3.62
• LOG S: -2.79
• 极化表面积: 22.27 Å^2
• 可自由旋转的化学键: 4