N-cyclopentyl-2-(2-methyl-1H-imidazol-1-yl)-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)acetamide

• ChemBase编号: 552311
• 分子式: C26H38N4O
• 平均质量: 422.60612
• 单一同位素质量: 422.30456186
• SMILES: n1(c(ncc1)C)CC(=O)N(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1
• Canonical SMILES: O=C(N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C)Cn1ccnc1C
• InChI: InChI=1S/C26H38N4O/c1-21-7-3-4-8-24(21)13-17-28-15-11-23(12-16-28)19-30(25-9-5-6-10-25)26(31)20-29-18-14-27-22(29)2/h3-4,7-8,14,18,23,25H,5-6,9-13,15-17,19-20H2,1-2H3
• InChIKey: YJAFTRMZCSLCQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-(2-methyl-1H-imidazol-1-yl)-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)acetamide
• IUPAC传统名: N-cyclopentyl-2-(2-methylimidazol-1-yl)-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)acetamide
• 别名: N-cyclopentyl-2-(2-methyl-1H-imidazol-1-yl)-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)acetamide

理论计算性质

Provided by Chembridge

• LOG S: -4.58
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 0
• Log P: 4.3

JChem

• 摩尔折射率: 127.1415 cm^3
• 极化性: 49.10046 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6344302
• LogD (pH = 7.4): 1.589417
• Log P: 3.6885738