N-cyclopropyl-3-{1-[3-(morpholin-4-yl)benzoyl]piperidin-4-yl}propanamide

• ChemBase编号: 387224
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NC1CC1)c1cc(N2CCOCC2)ccc1
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)C(=O)c1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C22H31N3O3/c26-21(23-19-5-6-19)7-4-17-8-10-25(11-9-17)22(27)18-2-1-3-20(16-18)24-12-14-28-15-13-24/h1-3,16-17,19H,4-15H2,(H,23,26)
• InChIKey: VCEYRDKWYXLWAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{1-[3-(morpholin-4-yl)benzoyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{1-[3-(morpholin-4-yl)benzoyl]piperidin-4-yl}propanamide
• 别名: N-cyclopropyl-3-{1-[3-(4-morpholinyl)benzoyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.528033
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7493579
• LogD (pH = 7.4): 1.7493604
• Log P: 1.7493604
• 摩尔折射率: 109.921 cm^3
• 极化性: 41.646267 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.03
• LOG S: -4.59
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6