N-methyl-1-[1-(propan-2-yl)piperidin-4-yl]-N-[(trimethyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 666016
• 分子式: C22H39N5O
• 平均质量: 389.57796
• 单一同位素质量: 389.31546089
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)C1CN(C2CCN(CC2)C(C)C)CCC1)C
• Canonical SMILES: CC(N1CCC(CC1)N1CCCC(C1)C(=O)N(Cc1c(C)nn(c1C)C)C)C
• InChI: InChI=1S/C22H39N5O/c1-16(2)26-12-9-20(10-13-26)27-11-7-8-19(14-27)22(28)24(5)15-21-17(3)23-25(6)18(21)4/h16,19-20H,7-15H2,1-6H3
• InChIKey: YONIVCJAGNELHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[1-(propan-2-yl)piperidin-4-yl]-N-[(trimethyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-isopropylpiperidin-4-yl)-N-methyl-N-[(trimethylpyrazol-4-yl)methyl]piperidine-3-carboxamide
• 别名: 1'-isopropyl-N-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.2367845
• LogD (pH = 7.4): -1.7866288
• Log P: 1.3430508
• 摩尔折射率: 127.7073 cm^3
• 极化性: 44.68765 Å^3
• 极化表面积: 44.61 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: 1.58
• LOG S: -2.29
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4