N-methyl-N-(1-methylpiperidin-4-yl)-3-[1-(4-oxo-4-phenylbutanoyl)piperidin-3-yl]propanamide

• ChemBase编号: 318574
• 分子式: C25H37N3O3
• 平均质量: 427.57958
• 单一同位素质量: 427.28349206
• SMILES: N1(C(=O)CCC(=O)c2ccccc2)CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)C(=O)CCC(=O)c1ccccc1)C
• InChI: InChI=1S/C25H37N3O3/c1-26-17-14-22(15-18-26)27(2)24(30)12-10-20-7-6-16-28(19-20)25(31)13-11-23(29)21-8-4-3-5-9-21/h3-5,8-9,20,22H,6-7,10-19H2,1-2H3
• InChIKey: WFURYAAQCULXPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.966463
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4733154
• LogD (pH = 7.4): 0.2672432
• Log P: 1.4476157
• 摩尔折射率: 123.5174 cm^3
• 极化性: 47.856075 Å^3
• 极化表面积: 60.93 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: 1.17
• LOG S: -2.31
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 8