3-{1-[(4-ethylphenyl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 405307
• 分子式: C24H39N3O
• 平均质量: 385.58596
• 单一同位素质量: 385.30931288
• SMILES: C(=O)(N(C1CCN(CC1)C)C)CCC1CN(Cc2ccc(cc2)CC)CCC1
• Canonical SMILES: CCc1ccc(cc1)CN1CCCC(C1)CCC(=O)N(C1CCN(CC1)C)C
• InChI: InChI=1S/C24H39N3O/c1-4-20-7-9-22(10-8-20)19-27-15-5-6-21(18-27)11-12-24(28)26(3)23-13-16-25(2)17-14-23/h7-10,21,23H,4-6,11-19H2,1-3H3
• InChIKey: UIGIWLDVCLITRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4-ethylphenyl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: 3-{1-[(4-ethylphenyl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• 别名: 3-[1-(4-ethylbenzyl)-3-piperidinyl]-N-methyl-N-(1-methyl-4-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.847464
• LogD (pH = 7.4): 0.4339875
• Log P: 3.3240829
• 摩尔折射率: 118.7906 cm^3
• 极化性: 46.23159 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -2.77
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6