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

• ChemBase编号: 851327
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: C(=O)(C1CN(C2CCN(CC2)C(C)C)CCC1)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: O=C(N(Cc1[nH]cc(n1)C)C)C1CCCN(C1)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H35N5O/c1-15(2)24-10-7-18(8-11-24)25-9-5-6-17(13-25)20(26)23(4)14-19-21-12-16(3)22-19/h12,15,17-18H,5-11,13-14H2,1-4H3,(H,21,22)
• InChIKey: YUWZCCMOFBYQDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-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-[(4-methyl-1H-imidazol-2-yl)methyl]piperidine-3-carboxamide
• 别名: 1'-isopropyl-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.999629
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.4487386
• LogD (pH = 7.4): -2.503716
• Log P: 0.67032593
• 摩尔折射率: 105.936 cm^3
• 极化性: 41.17518 Å^3
• 极化表面积: 55.47 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: 1
• Log P: 1.38
• LOG S: -3.01
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 5