N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(pyridin-3-yl)acetamide

• ChemBase编号: 637393
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(cc2)OC)CC1)C)Cc1cnccc1
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)Cc1cccnc1)C
• InChI: InChI=1S/C23H31N3O2/c1-25(23(27)16-21-4-3-12-24-17-21)18-20-10-14-26(15-11-20)13-9-19-5-7-22(28-2)8-6-19/h3-8,12,17,20H,9-11,13-16,18H2,1-2H3
• InChIKey: MCIYXQUHNNLAQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(pyridin-3-yl)acetamide
• 别名: N-({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9383226
• LogD (pH = 7.4): 0.7016604
• Log P: 2.3766012
• 摩尔折射率: 112.9242 cm^3
• 极化性: 43.73124 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.16
• LOG S: -2.97
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7