2,4-dimethyl-N-(4-{4-[(oxan-4-ylmethyl)amino]piperidin-1-yl}phenyl)benzamide

• ChemBase编号: 593305
• 分子式: C26H35N3O2
• 平均质量: 421.575
• 单一同位素质量: 421.27292738
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(NCC3CCOCC3)CC2)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1ccc(cc1)N1CCC(CC1)NCC1CCOCC1
• InChI: InChI=1S/C26H35N3O2/c1-19-3-8-25(20(2)17-19)26(30)28-23-4-6-24(7-5-23)29-13-9-22(10-14-29)27-18-21-11-15-31-16-12-21/h3-8,17,21-22,27H,9-16,18H2,1-2H3,(H,28,30)
• InChIKey: YKAZMKNGCLBBSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-(4-{4-[(oxan-4-ylmethyl)amino]piperidin-1-yl}phenyl)benzamide
• IUPAC传统名: 2,4-dimethyl-N-(4-{4-[(oxan-4-ylmethyl)amino]piperidin-1-yl}phenyl)benzamide
• 别名: 2,4-dimethyl-N-(4-{4-[(tetrahydro-2H-pyran-4-ylmethyl)amino]-1-piperidinyl}phenyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.943533
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0224633
• LogD (pH = 7.4): 1.2803488
• Log P: 4.265562
• 摩尔折射率: 129.5524 cm^3
• 极化性: 48.63386 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.08
• LOG S: -5.76
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6