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

• ChemBase编号: 642543
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(cc2)OC)CC1)C)CCc1ccncc1
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)CCc1ccncc1)C
• InChI: InChI=1S/C24H33N3O2/c1-26(24(28)8-5-21-9-14-25-15-10-21)19-22-12-17-27(18-13-22)16-11-20-3-6-23(29-2)7-4-20/h3-4,6-7,9-10,14-15,22H,5,8,11-13,16-19H2,1-2H3
• InChIKey: DSXFGPSDJKGVHF-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-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(pyridin-4-yl)propanamide
• 别名: N-({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-3-(4-pyridinyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.52928555
• LogD (pH = 7.4): 1.145635
• Log P: 2.8211699
• 摩尔折射率: 117.5252 cm^3
• 极化性: 45.576267 Å^3
• 极化表面积: 45.67 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: 2.49
• LOG S: -3.26
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8