N-methyl-N-(1-methylpiperidin-4-yl)-3-[1-(5-phenylpentanoyl)piperidin-3-yl]propanamide

• ChemBase编号: 694719
• 分子式: C26H41N3O2
• 平均质量: 427.62264
• 单一同位素质量: 427.31987757
• SMILES: N1(C(=O)CCCCc2ccccc2)CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)C(=O)CCCCc1ccccc1)C
• InChI: InChI=1S/C26H41N3O2/c1-27-19-16-24(17-20-27)28(2)25(30)15-14-23-12-8-18-29(21-23)26(31)13-7-6-11-22-9-4-3-5-10-22/h3-5,9-10,23-24H,6-8,11-21H2,1-2H3
• InChIKey: PJQKRKLJFCSZMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-methylpiperidin-4-yl)-3-[1-(5-phenylpentanoyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-methyl-N-(1-methylpiperidin-4-yl)-3-[1-(5-phenylpentanoyl)piperidin-3-yl]propanamide
• 别名: N-methyl-N-(1-methyl-4-piperidinyl)-3-[1-(5-phenylpentanoyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.11562827
• LogD (pH = 7.4): 1.8561872
• Log P: 3.0365598
• 摩尔折射率: 127.3319 cm^3
• 极化性: 49.576714 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.8
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 9