N-[(1-propylcyclobutyl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 424009
• 分子式: C25H40N4O
• 平均质量: 412.6113
• 单一同位素质量: 412.32021192
• SMILES: N1(CC(C(=O)NCC2(CCC2)CCC)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: CCCC1(CCC1)CNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C25H40N4O/c1-2-10-25(11-4-12-25)20-27-24(30)22-5-3-15-29(19-22)23-8-16-28(17-9-23)18-21-6-13-26-14-7-21/h6-7,13-14,22-23H,2-5,8-12,15-20H2,1H3,(H,27,30)
• InChIKey: CQHFJSHXNVEJPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-propylcyclobutyl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-[(1-propylcyclobutyl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-[(1-propylcyclobutyl)methyl]-1'-(pyridin-4-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.123442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8101479
• LogD (pH = 7.4): 0.116764665
• Log P: 2.8618119
• 摩尔折射率: 122.9848 cm^3
• 极化性: 48.346516 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -3.63
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 8