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

• ChemBase编号: 503441
• 分子式: C25H36N4O2
• 平均质量: 424.57894
• 单一同位素质量: 424.28382641
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(cc2)OC)CC1)C)CN(Cc1ccncc1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)CN(Cc1ccncc1)C)C
• InChI: InChI=1S/C25H36N4O2/c1-27(18-22-8-13-26-14-9-22)20-25(30)28(2)19-23-11-16-29(17-12-23)15-10-21-4-6-24(31-3)7-5-21/h4-9,13-14,23H,10-12,15-20H2,1-3H3
• InChIKey: GUACVFSVDJASAR-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-[methyl(pyridin-4-ylmethyl)amino]acetamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
• 别名: N~1~-({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N~1~,N~2~-dimethyl-N~2~-(4-pyridinylmethyl)glycinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.447573
• LogD (pH = 7.4): 0.37537906
• Log P: 2.158233
• 摩尔折射率: 126.2439 cm^3
• 极化性: 48.943123 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.8
• LOG S: -1.26
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 9