N-methyl-3-(1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}piperidin-3-yl)-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 640906
• 分子式: C26H39N5O
• 平均质量: 437.62076
• 单一同位素质量: 437.31546089
• SMILES: c1(n(c2cc(ccc2)C)ccn1)CN1CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)Cc1nccn1c1cccc(c1)C)C
• InChI: InChI=1S/C26H39N5O/c1-21-6-4-8-24(18-21)31-17-13-27-25(31)20-30-14-5-7-22(19-30)9-10-26(32)29(3)23-11-15-28(2)16-12-23/h4,6,8,13,17-18,22-23H,5,7,9-12,14-16,19-20H2,1-3H3
• InChIKey: HASHDAHYTBHTLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}piperidin-3-yl)-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: N-methyl-3-(1-{[1-(3-methylphenyl)imidazol-2-yl]methyl}piperidin-3-yl)-N-(1-methylpiperidin-4-yl)propanamide
• 别名: N-methyl-3-(1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-3-piperidinyl)-N-(1-methyl-4-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1850595
• LogD (pH = 7.4): 1.1613196
• Log P: 2.715845
• 摩尔折射率: 141.465 cm^3
• 极化性: 51.470264 Å^3
• 极化表面积: 44.61 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: 5
• 质子供体: 0
• Log P: 2.49
• LOG S: -2.7
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 7