2-cyclopentyl-N-(3-{4-[(2,2-dimethyloxan-4-yl)amino]piperidin-1-yl}phenyl)acetamide

• ChemBase编号: 795530
• 分子式: C25H39N3O2
• 平均质量: 413.59606
• 单一同位素质量: 413.3042275
• SMILES: N1(c2cc(NC(=O)CC3CCCC3)ccc2)CCC(NC2CC(OCC2)(C)C)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)NC1CCOC(C1)(C)C)CC1CCCC1
• InChI: InChI=1S/C25H39N3O2/c1-25(2)18-22(12-15-30-25)26-20-10-13-28(14-11-20)23-9-5-8-21(17-23)27-24(29)16-19-6-3-4-7-19/h5,8-9,17,19-20,22,26H,3-4,6-7,10-16,18H2,1-2H3,(H,27,29)
• InChIKey: BGLKPNZFESCDTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-(3-{4-[(2,2-dimethyloxan-4-yl)amino]piperidin-1-yl}phenyl)acetamide
• IUPAC传统名: 2-cyclopentyl-N-(3-{4-[(2,2-dimethyloxan-4-yl)amino]piperidin-1-yl}phenyl)acetamide
• 别名: 2-cyclopentyl-N-(3-{4-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)amino]-1-piperidinyl}phenyl)acetamide

理论计算性质

JChem

• 摩尔折射率: 124.2148 cm^3
• 极化性: 47.691074 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.093167
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.24105725
• LogD (pH = 7.4): 0.60873574
• Log P: 3.478631

Provided by Chembridge

• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 3.44
• LOG S: -5.85