N-cyclopropyl-1-{1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 623938
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: n1(c(cnc1)CN1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cncn1C1CC1)NC1CC1
• InChI: InChI=1S/C21H33N5O/c27-21(23-17-3-4-17)16-2-1-9-25(13-16)18-7-10-24(11-8-18)14-20-12-22-15-26(20)19-5-6-19/h12,15-19H,1-11,13-14H2,(H,23,27)
• InChIKey: ICVJDYQGFVPXIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[(3-cyclopropylimidazol-4-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.902836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7658033
• LogD (pH = 7.4): -2.125264
• Log P: 0.5435365
• 摩尔折射率: 107.15 cm^3
• 极化性: 41.55321 Å^3
• 极化表面积: 53.4 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: 4
• 质子供体: 1
• Log P: -0.08
• LOG S: -3.15
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6