N-cyclopropyl-1-{1-[(2E)-4-methylpent-2-en-1-yl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 490866
• 分子式: C20H35N3O
• 平均质量: 333.5114
• 单一同位素质量: 333.27801276
• SMILES: C(=O)(NC1CC1)C1CCN(C2CCN(CC2)C/C=C/C(C)C)CC1
• Canonical SMILES: CC(/C=C/CN1CCC(CC1)N1CCC(CC1)C(=O)NC1CC1)C
• InChI: InChI=1S/C20H35N3O/c1-16(2)4-3-11-22-12-9-19(10-13-22)23-14-7-17(8-15-23)20(24)21-18-5-6-18/h3-4,16-19H,5-15H2,1-2H3,(H,21,24)/b4-3+
• InChIKey: GNJNZFHIORDRJH-ONEGZZNKSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[(2E)-4-methylpent-2-en-1-yl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[(2E)-4-methylpent-2-en-1-yl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-cyclopropyl-1'-[(2E)-4-methyl-2-penten-1-yl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• 极化性: 39.41057 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.848407
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9313517
• LogD (pH = 7.4): -0.60901624
• Log P: 2.0218568
• 摩尔折射率: 101.737 cm^3

Provided by Chembridge

• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.9