4-(4-{methyl[2-(4-methylphenoxy)ethyl]amino}piperidin-1-yl)-N-[(3S)-2-oxoazepan-3-yl]benzamide

• ChemBase编号: 599156
• 分子式: C28H38N4O3
• 平均质量: 478.62632
• 单一同位素质量: 478.2943911
• SMILES: C(=O)(N[C@@H]1C(=O)NCCCC1)c1ccc(N2CCC(CC2)N(CCOc2ccc(cc2)C)C)cc1
• Canonical SMILES: CN(C1CCN(CC1)c1ccc(cc1)C(=O)N[C@H]1CCCCNC1=O)CCOc1ccc(cc1)C
• InChI: InChI=1S/C28H38N4O3/c1-21-6-12-25(13-7-21)35-20-19-31(2)23-14-17-32(18-15-23)24-10-8-22(9-11-24)27(33)30-26-5-3-4-16-29-28(26)34/h6-13,23,26H,3-5,14-20H2,1-2H3,(H,29,34)(H,30,33)/t26-/m0/s1
• InChIKey: FVXGYKBERURCJP-SANMLTNESA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{methyl[2-(4-methylphenoxy)ethyl]amino}piperidin-1-yl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
• IUPAC传统名: 4-(4-{methyl[2-(4-methylphenoxy)ethyl]amino}piperidin-1-yl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
• 别名: 4-(4-{methyl[2-(4-methylphenoxy)ethyl]amino}-1-piperidinyl)-N-[(3S)-2-oxo-3-azepanyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.877492
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.048964042
• LogD (pH = 7.4): 1.3384678
• Log P: 3.2969224
• 摩尔折射率: 140.197 cm^3
• 极化性: 53.39332 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 3.97
• LOG S: -5.26
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 8