N-cyclopropyl-1-{1-[3-(1-methylcyclopropyl)propanoyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 395520
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: C(=O)(C1CN(C2CCN(C(=O)CCC3(CC3)C)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)CCC1(C)CC1)NC1CC1
• InChI: InChI=1S/C21H35N3O2/c1-21(10-11-21)9-6-19(25)23-13-7-18(8-14-23)24-12-2-3-16(15-24)20(26)22-17-4-5-17/h16-18H,2-15H2,1H3,(H,22,26)
• InChIKey: KFXKHQCSBBAMFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[3-(1-methylcyclopropyl)propanoyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[3-(1-methylcyclopropyl)propanoyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[3-(1-methylcyclopropyl)propanoyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.636749
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1027272
• LogD (pH = 7.4): -0.7768985
• Log P: 1.2681996
• 摩尔折射率: 102.9188 cm^3
• 极化性: 40.43592 Å^3
• 极化表面积: 52.65 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: 1.05
• LOG S: -3.14
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6