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

• ChemBase编号: 454280
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: N1(C2CCN(Cc3nc(ccc3)C)CC2)CCC(C(=O)NCC2CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C)NCC1CC1
• InChI: InChI=1S/C22H34N4O/c1-17-3-2-4-20(24-17)16-25-11-9-21(10-12-25)26-13-7-19(8-14-26)22(27)23-15-18-5-6-18/h2-4,18-19,21H,5-16H2,1H3,(H,23,27)
• InChIKey: ZYAUHGLNRXCBDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.00028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.808591
• LogD (pH = 7.4): -1.1960591
• Log P: 1.2070397
• 摩尔折射率: 109.007 cm^3
• 极化性: 42.737713 Å^3
• 极化表面积: 48.47 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: 1.44
• LOG S: -1.83
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6