N-cycloheptyl-3-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]propanamide

• ChemBase编号: 819473
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c1(n(ccn1)C)C1CCN(CCC(=O)NC2CCCCCC2)CC1
• Canonical SMILES: O=C(NC1CCCCCC1)CCN1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C19H32N4O/c1-22-15-11-20-19(22)16-8-12-23(13-9-16)14-10-18(24)21-17-6-4-2-3-5-7-17/h11,15-17H,2-10,12-14H2,1H3,(H,21,24)
• InChIKey: PBZFMNOXANCXBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.660355
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7429755
• LogD (pH = 7.4): 0.49302962
• Log P: 2.0637112
• 摩尔折射率: 97.1946 cm^3
• 极化性: 37.72508 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.44
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5