1-[3-(morpholin-4-yl)propyl]-6-oxo-N-(1-phenylcyclopropyl)piperidine-3-carboxamide

• ChemBase编号: 829412
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: C1(NC(=O)C2CN(C(=O)CC2)CCCN2CCOCC2)(CC1)c1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C22H31N3O3/c26-20-8-7-18(17-25(20)12-4-11-24-13-15-28-16-14-24)21(27)23-22(9-10-22)19-5-2-1-3-6-19/h1-3,5-6,18H,4,7-17H2,(H,23,27)
• InChIKey: RHNYECPXRWZSJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.903738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.55620044
• LogD (pH = 7.4): 0.7384915
• Log P: 0.857931
• 摩尔折射率: 108.2328 cm^3
• 极化性: 42.242027 Å^3
• 极化表面积: 61.88 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: 1.59
• LOG S: -1.86
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7