(1H-indol-7-ylmethyl)({[1-(2-methoxyethyl)piperidin-4-yl]methyl})methylamine

• ChemBase编号: 781926
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: c1(c2[nH]ccc2ccc1)CN(CC1CCN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1cccc2c1[nH]cc2)C
• InChI: InChI=1S/C19H29N3O/c1-21(14-16-7-10-22(11-8-16)12-13-23-2)15-18-5-3-4-17-6-9-20-19(17)18/h3-6,9,16,20H,7-8,10-15H2,1-2H3
• InChIKey: FNJRBSPOXMWNGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-indol-7-ylmethyl)({[1-(2-methoxyethyl)piperidin-4-yl]methyl})methylamine
• IUPAC传统名: (1H-indol-7-ylmethyl)({[1-(2-methoxyethyl)piperidin-4-yl]methyl})methylamine
• 别名: (1H-indol-7-ylmethyl){[1-(2-methoxyethyl)piperidin-4-yl]methyl}methylamine

理论计算性质

JChem

• Acid pKa: 16.126383
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.2423816
• LogD (pH = 7.4): -1.7774696
• Log P: 2.453836
• 摩尔折射率: 96.9998 cm^3
• 极化性: 38.87197 Å^3
• 极化表面积: 31.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -2.64
• 极化表面积: 31.5 Å^2
• 可自由旋转的化学键: 7