N-cyclopentyl-4-[4-(3-methylphenoxy)piperidin-1-yl]-4-oxobutanamide

• ChemBase编号: 731720
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)CCC(=O)NC2CCCC2)CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N1CCC(CC1)Oc1cccc(c1)C
• InChI: InChI=1S/C21H30N2O3/c1-16-5-4-8-19(15-16)26-18-11-13-23(14-12-18)21(25)10-9-20(24)22-17-6-2-3-7-17/h4-5,8,15,17-18H,2-3,6-7,9-14H2,1H3,(H,22,24)
• InChIKey: ZVZCPIIKUVDQKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-[4-(3-methylphenoxy)piperidin-1-yl]-4-oxobutanamide
• IUPAC传统名: N-cyclopentyl-4-[4-(3-methylphenoxy)piperidin-1-yl]-4-oxobutanamide
• 别名: N-cyclopentyl-4-[4-(3-methylphenoxy)piperidin-1-yl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 15.603743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1789944
• LogD (pH = 7.4): 2.1789944
• Log P: 2.1789944
• 摩尔折射率: 101.3101 cm^3
• 极化性: 39.5121 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.0
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6