dimethyl(2-{1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-2-yl}ethyl)amine

• ChemBase编号: 457571
• 分子式: C19H29N3
• 平均质量: 299.45366
• 单一同位素质量: 299.23614794
• SMILES: c1(n(c2c(c1)cccc2)C)CN1C(CCN(C)C)CCCC1
• Canonical SMILES: CN(CCC1CCCCN1Cc1cc2c(n1C)cccc2)C
• InChI: InChI=1S/C19H29N3/c1-20(2)13-11-17-9-6-7-12-22(17)15-18-14-16-8-4-5-10-19(16)21(18)3/h4-5,8,10,14,17H,6-7,9,11-13,15H2,1-3H3
• InChIKey: LPFIXPOWIMVOSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-2-yl}ethyl)amine
• IUPAC传统名: dimethyl(2-{1-[(1-methylindol-2-yl)methyl]piperidin-2-yl}ethyl)amine
• 别名: N,N-dimethyl-2-{1-[(1-methyl-1H-indol-2-yl)methyl]-2-piperidinyl}ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.2954612
• LogD (pH = 7.4): 0.28363702
• Log P: 3.1458192
• 摩尔折射率: 95.1581 cm^3
• 极化性: 38.15047 Å^3
• 极化表面积: 11.41 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: 0
• Log P: 3.17
• LOG S: -3.08
• 极化表面积: 11.41 Å^2
• 可自由旋转的化学键: 5