N-methyl-N-[1-(1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}piperidin-4-yl)-2-phenylethyl]pyridine-2-carboxamide

• ChemBase编号: 425711
• 分子式: C26H30N4O2S2
• 平均质量: 494.672
• 单一同位素质量: 494.18101822
• SMILES: C(=O)(N(C(C1CCN(C(=O)CSc2nc(cs2)C)CC1)Cc1ccccc1)C)c1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1ccccn1)C)Cc1ccccc1)CSc1scc(n1)C
• InChI: InChI=1S/C26H30N4O2S2/c1-19-17-33-26(28-19)34-18-24(31)30-14-11-21(12-15-30)23(16-20-8-4-3-5-9-20)29(2)25(32)22-10-6-7-13-27-22/h3-10,13,17,21,23H,11-12,14-16,18H2,1-2H3
• InChIKey: RUJWWLNRBYDRLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}piperidin-4-yl)-2-phenylethyl]pyridine-2-carboxamide
• IUPAC传统名: N-methyl-N-[1-(1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}piperidin-4-yl)-2-phenylethyl]pyridine-2-carboxamide
• 别名: N-methyl-N-[1-(1-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-4-piperidinyl)-2-phenylethyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 18.761288
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.692434
• LogD (pH = 7.4): 3.6924891
• Log P: 3.6924899
• 摩尔折射率: 137.6576 cm^3
• 极化性: 52.9665 Å^3
• 极化表面积: 66.4 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: 0
• Log P: 2.71
• LOG S: -5.44
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 8