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

• ChemBase编号: 390463
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: N(Cc1c(C)cccc1)(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccccc1C)Cc1ccncc1
• InChI: InChI=1S/C23H33N3O/c1-20-5-3-4-6-23(20)19-26(17-21-7-11-24-12-8-21)18-22-9-13-25(14-10-22)15-16-27-2/h3-8,11-12,22H,9-10,13-19H2,1-2H3
• InChIKey: MXBHJYNPDVSGEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}[(2-methylphenyl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}[(2-methylphenyl)methyl](pyridin-4-ylmethyl)amine
• 别名: 1-[1-(2-methoxyethyl)-4-piperidinyl]-N-(2-methylbenzyl)-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): -3.1945498
• LogD (pH = 7.4): -0.22647482
• Log P: 3.375296
• 摩尔折射率: 113.4102 cm^3
• 极化性: 44.099854 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 3.42
• LOG S: -1.87
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8