2-(3-chlorophenyl)-N-[4-(4-{methyl[2-(oxan-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 435658
• 分子式: C27H36ClN3O2
• 平均质量: 470.04664
• 单一同位素质量: 469.24960509
• SMILES: N1(c2ccc(NC(=O)Cc3cc(Cl)ccc3)cc2)CCC(CC1)N(CCC1OCCCC1)C
• Canonical SMILES: O=C(Cc1cccc(c1)Cl)Nc1ccc(cc1)N1CCC(CC1)N(CCC1CCCCO1)C
• InChI: InChI=1S/C27H36ClN3O2/c1-30(15-14-26-7-2-3-18-33-26)24-12-16-31(17-13-24)25-10-8-23(9-11-25)29-27(32)20-21-5-4-6-22(28)19-21/h4-6,8-11,19,24,26H,2-3,7,12-18,20H2,1H3,(H,29,32)
• InChIKey: TYDBGHYHTCCXCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-N-[4-(4-{methyl[2-(oxan-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC传统名: 2-(3-chlorophenyl)-N-[4-(4-{methyl[2-(oxan-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• 别名: 2-(3-chlorophenyl)-N-[4-(4-{methyl[2-(tetrahydro-2H-pyran-2-yl)ethyl]amino}-1-piperidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.492955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2387081
• LogD (pH = 7.4): 2.1049666
• Log P: 4.7073083
• 摩尔折射率: 138.0485 cm^3
• 极化性: 52.502094 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.86
• LOG S: -6.84
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8