N-[3-(4-{methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino}piperidin-1-yl)phenyl]-4-phenylbutanamide

• ChemBase编号: 493558
• 分子式: C28H36N4OS
• 平均质量: 476.67664
• 单一同位素质量: 476.26098279
• SMILES: c1(nc(cs1)C)C(N(C1CCN(c2cc(NC(=O)CCCc3ccccc3)ccc2)CC1)C)C
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)N(C(c1scc(n1)C)C)C)CCCc1ccccc1
• InChI: InChI=1S/C28H36N4OS/c1-21-20-34-28(29-21)22(2)31(3)25-15-17-32(18-16-25)26-13-8-12-24(19-26)30-27(33)14-7-11-23-9-5-4-6-10-23/h4-6,8-10,12-13,19-20,22,25H,7,11,14-18H2,1-3H3,(H,30,33)
• InChIKey: UXIHJPVTFCIFSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino}piperidin-1-yl)phenyl]-4-phenylbutanamide
• IUPAC传统名: N-[3-(4-{methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino}piperidin-1-yl)phenyl]-4-phenylbutanamide
• 别名: N-[3-(4-{methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino}-1-piperidinyl)phenyl]-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 14.10555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6184368
• LogD (pH = 7.4): 4.3941145
• Log P: 5.22585
• 摩尔折射率: 142.958 cm^3
• 极化性: 54.2887 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.8
• LOG S: -7.17
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 9