N-[1-(3-methylphenyl)piperidin-4-yl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 565097
• 分子式: C25H38N4O3
• 平均质量: 442.59422
• 单一同位素质量: 442.2943911
• SMILES: N1(C(=O)CCC(C(=O)NC2CCN(c3cc(ccc3)C)CC2)C1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NC1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C25H38N4O3/c1-20-4-2-5-23(18-20)28-12-8-22(9-13-28)26-25(31)21-6-7-24(30)29(19-21)11-3-10-27-14-16-32-17-15-27/h2,4-5,18,21-22H,3,6-17,19H2,1H3,(H,26,31)
• InChIKey: YKGPEPJJFCFNNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methylphenyl)piperidin-4-yl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[1-(3-methylphenyl)piperidin-4-yl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[1-(3-methylphenyl)-4-piperidinyl]-1-[3-(4-morpholinyl)propyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.772177
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5242805
• LogD (pH = 7.4): 1.0509722
• Log P: 1.1754724
• 摩尔折射率: 127.5102 cm^3
• 极化性: 48.834087 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.97
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7