N-[1-(methoxymethyl)cyclopentyl]-3-(piperidin-3-yl)benzamide

• ChemBase编号: 360529
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C(=O)(NC1(COC)CCCC1)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: COCC1(CCCC1)NC(=O)c1cccc(c1)C1CCCNC1
• InChI: InChI=1S/C19H28N2O2/c1-23-14-19(9-2-3-10-19)21-18(22)16-7-4-6-15(12-16)17-8-5-11-20-13-17/h4,6-7,12,17,20H,2-3,5,8-11,13-14H2,1H3,(H,21,22)
• InChIKey: MYHPVJJNYSRZNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(methoxymethyl)cyclopentyl]-3-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[1-(methoxymethyl)cyclopentyl]-3-(piperidin-3-yl)benzamide
• 别名: N-[1-(methoxymethyl)cyclopentyl]-3-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.16892
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.75404775
• LogD (pH = 7.4): -0.011498462
• Log P: 2.462076
• 摩尔折射率: 92.7234 cm^3
• 极化性: 35.939617 Å^3
• 极化表面积: 50.36 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: 2
• Log P: 2.33
• LOG S: -3.5
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5