{[1-(2-methoxyethyl)piperidin-4-yl]methyl}[(1-methyl-1H-indol-3-yl)methyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 405518
• 分子式: C25H34N4O
• 平均质量: 406.56366
• 单一同位素质量: 406.27326173
• SMILES: c1(cn(c2c1cccc2)C)CN(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1cn(c2c1cccc2)C)Cc1ccncc1
• InChI: InChI=1S/C25H34N4O/c1-27-19-23(24-5-3-4-6-25(24)27)20-29(17-21-7-11-26-12-8-21)18-22-9-13-28(14-10-22)15-16-30-2/h3-8,11-12,19,22H,9-10,13-18,20H2,1-2H3
• InChIKey: PDGFGTAZVBHLGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}[(1-methyl-1H-indol-3-yl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}[(1-methylindol-3-yl)methyl](pyridin-4-ylmethyl)amine
• 别名: 1-[1-(2-methoxyethyl)-4-piperidinyl]-N-[(1-methyl-1H-indol-3-yl)methyl]-N-(4-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.438847
• LogD (pH = 7.4): -0.5994092
• Log P: 3.1843126
• 摩尔折射率: 124.3522 cm^3
• 极化性: 49.330135 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.42
• LOG S: -2.51
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8