N-methyl-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-(oxolan-3-yl)piperidine-4-carboxamide

• ChemBase编号: 463125
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: C(=O)(N(C1CCOC1)C)C1CCN(C2CCN(Cc3nc(ccc3)C)CC2)CC1
• Canonical SMILES: O=C(N(C1COCC1)C)C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C23H36N4O2/c1-18-4-3-5-20(24-18)16-26-11-8-21(9-12-26)27-13-6-19(7-14-27)23(28)25(2)22-10-15-29-17-22/h3-5,19,21-22H,6-17H2,1-2H3
• InChIKey: VYZHANIMLULPSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-(oxolan-3-yl)piperidine-4-carboxamide
• IUPAC传统名: N-methyl-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-(oxolan-3-yl)piperidine-4-carboxamide
• 别名: N-methyl-1'-[(6-methyl-2-pyridinyl)methyl]-N-(tetrahydro-3-furanyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.4607363
• LogD (pH = 7.4): -1.7734662
• Log P: 0.55136484
• 摩尔折射率: 115.5718 cm^3
• 极化性: 45.266262 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.18
• LOG S: -0.82
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5