N-[(4-methoxy-3-methylphenyl)methyl]-1-methyl-N-(pyridin-3-ylmethyl)piperidin-4-amine

• ChemBase编号: 582440
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: N(C1CCN(CC1)C)(Cc1cnccc1)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN(C1CCN(CC1)C)Cc1cccnc1
• InChI: InChI=1S/C21H29N3O/c1-17-13-18(6-7-21(17)25-3)15-24(16-19-5-4-10-22-14-19)20-8-11-23(2)12-9-20/h4-7,10,13-14,20H,8-9,11-12,15-16H2,1-3H3
• InChIKey: OASKWCHPMGUTMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxy-3-methylphenyl)methyl]-1-methyl-N-(pyridin-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-[(4-methoxy-3-methylphenyl)methyl]-1-methyl-N-(pyridin-3-ylmethyl)piperidin-4-amine
• 别名: N-(4-methoxy-3-methylbenzyl)-1-methyl-N-(3-pyridinylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8816622
• LogD (pH = 7.4): 0.73576623
• Log P: 2.8039994
• 摩尔折射率: 104.0119 cm^3
• 极化性: 40.391422 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.33
• LOG S: -2.21
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6