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

• ChemBase编号: 530472
• 分子式: C25H32ClN3O2
• 平均质量: 441.99348
• 单一同位素质量: 441.21830496
• SMILES: C(=O)(Nc1ccc(N2CCC(NC3CC(OCC3)(C)C)CC2)cc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)C(=O)Nc1ccc(cc1)N1CCC(CC1)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C25H32ClN3O2/c1-25(2)17-22(12-15-31-25)27-21-10-13-29(14-11-21)23-8-6-20(7-9-23)28-24(30)18-4-3-5-19(26)16-18/h3-9,16,21-22,27H,10-15,17H2,1-2H3,(H,28,30)
• InChIKey: UPENHNWTRDCTCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.991592
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.83903545
• LogD (pH = 7.4): 1.209386
• Log P: 4.079315
• 摩尔折射率: 128.5138 cm^3
• 极化性: 48.797634 Å^3
• 极化表面积: 53.6 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: 3.75
• LOG S: -6.19
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5