N-cyclopropyl-3-{1-[2-(morpholin-4-yl)-2-(pyridin-3-yl)acetyl]piperidin-4-yl}propanamide

• ChemBase编号: 463310
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NC1CC1)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)C(=O)C(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C22H32N4O3/c27-20(24-19-4-5-19)6-3-17-7-10-26(11-8-17)22(28)21(18-2-1-9-23-16-18)25-12-14-29-15-13-25/h1-2,9,16-17,19,21H,3-8,10-15H2,(H,24,27)
• InChIKey: IWNXVYVKFWSZIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{1-[2-(morpholin-4-yl)-2-(pyridin-3-yl)acetyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{1-[2-(morpholin-4-yl)-2-(pyridin-3-yl)acetyl]piperidin-4-yl}propanamide
• 别名: N-cyclopropyl-3-{1-[4-morpholinyl(3-pyridinyl)acetyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.576351
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21325019
• LogD (pH = 7.4): 0.39453486
• Log P: 0.3973976
• 摩尔折射率: 110.4519 cm^3
• 极化性: 43.19223 Å^3
• 极化表面积: 74.77 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: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -1.54
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7