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

• ChemBase编号: 350946
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C(=O)(N(CC1CCN(CCc2c(OC)cccc2)CC1)C)Cc1ccncc1
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)Cc1ccncc1)C
• InChI: InChI=1S/C23H31N3O2/c1-25(23(27)17-19-7-12-24-13-8-19)18-20-9-14-26(15-10-20)16-11-21-5-3-4-6-22(21)28-2/h3-8,12-13,20H,9-11,14-18H2,1-2H3
• InChIKey: VHAQYQTZTSOCQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.84851027
• LogD (pH = 7.4): 0.92418945
• Log P: 2.3766012
• 摩尔折射率: 112.9242 cm^3
• 极化性: 43.732563 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: -3.13
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7