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

• ChemBase编号: 511934
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: N1(C(=O)CCCC1)CC(=O)N1CCC(CC1)CCC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)C(=O)CN1CCCCC1=O
• InChI: InChI=1S/C18H29N3O3/c22-16(19-15-5-6-15)7-4-14-8-11-20(12-9-14)18(24)13-21-10-2-1-3-17(21)23/h14-15H,1-13H2,(H,19,22)
• InChIKey: WCUSVWZAQWAJGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.7378025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.20439313
• LogD (pH = 7.4): -0.20439297
• Log P: -0.20439295
• 摩尔折射率: 90.9439 cm^3
• 极化性: 35.35498 Å^3
• 极化表面积: 69.72 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: 0.09
• LOG S: -2.12
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6