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

• ChemBase编号: 450276
• 分子式: C25H37N5O
• 平均质量: 423.59418
• 单一同位素质量: 423.29981083
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCc2ccccc2)CCC1)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: O=C(N(Cc1[nH]cc(n1)C)C)C1CCCN(C1)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C25H37N5O/c1-20-17-26-24(27-20)19-28(2)25(31)22-9-6-13-30(18-22)23-11-15-29(16-12-23)14-10-21-7-4-3-5-8-21/h3-5,7-8,17,22-23H,6,9-16,18-19H2,1-2H3,(H,26,27)
• InChIKey: NRHMLMBVMRUSOF-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-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1'-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.999633
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0576324
• LogD (pH = 7.4): -1.1879027
• Log P: 1.9100772
• 摩尔折射率: 126.1362 cm^3
• 极化性: 48.86049 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.38
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 7