methyl 2-{4-[4-(piperidin-3-yl)benzamido]piperidin-1-yl}acetate

• ChemBase编号: 402875
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(=O)(NC1CCN(CC(=O)OC)CC1)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: COC(=O)CN1CCC(CC1)NC(=O)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C20H29N3O3/c1-26-19(24)14-23-11-8-18(9-12-23)22-20(25)16-6-4-15(5-7-16)17-3-2-10-21-13-17/h4-7,17-18,21H,2-3,8-14H2,1H3,(H,22,25)
• InChIKey: VWNFTRAQOOSFBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-[4-(piperidin-3-yl)benzamido]piperidin-1-yl}acetate
• IUPAC传统名: methyl 2-{4-[4-(piperidin-3-yl)benzamido]piperidin-1-yl}acetate
• 别名: methyl {4-[(4-piperidin-3-ylbenzoyl)amino]piperidin-1-yl}acetate

理论计算性质

JChem

• Acid pKa: 15.225769
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1877735
• LogD (pH = 7.4): -1.6578319
• Log P: 0.8812643
• 摩尔折射率: 101.6819 cm^3
• 极化性: 39.383427 Å^3
• 极化表面积: 70.67 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: 5
• 质子供体: 2
• Log P: 1.41
• LOG S: -3.02
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6