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

• ChemBase编号: 364047
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: c1(n(ccn1)C)CN(C(=O)C1CN(C2CCN(CC2)C(C)C)CCC1)C
• Canonical SMILES: O=C(N(Cc1nccn1C)C)C1CCCN(C1)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H35N5O/c1-16(2)24-11-7-18(8-12-24)25-10-5-6-17(14-25)20(26)23(4)15-19-21-9-13-22(19)3/h9,13,16-18H,5-8,10-12,14-15H2,1-4H3
• InChIKey: UBHDJEIGUOJKCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-isopropylpiperidin-4-yl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]piperidine-3-carboxamide
• 别名: 1'-isopropyl-N-methyl-N-[(1-methyl-1H-imidazol-2-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): -5.288415
• LogD (pH = 7.4): -2.4068913
• Log P: 0.76263183
• 摩尔折射率: 106.2412 cm^3
• 极化性: 41.170258 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: 4
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.83
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5