N-methyl-N-{1-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]-2-phenylethyl}oxane-4-carboxamide

• ChemBase编号: 379649
• 分子式: C27H36N4O2S
• 平均质量: 480.66534
• 单一同位素质量: 480.25589741
• SMILES: c12n(c(c(n1)C)CN1CCC(C(N(C(=O)C3CCOCC3)C)Cc3ccccc3)CC1)ccs2
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1c(C)nc2n1ccs2)Cc1ccccc1)C)C1CCOCC1
• InChI: InChI=1S/C27H36N4O2S/c1-20-25(31-14-17-34-27(31)28-20)19-30-12-8-22(9-13-30)24(18-21-6-4-3-5-7-21)29(2)26(32)23-10-15-33-16-11-23/h3-7,14,17,22-24H,8-13,15-16,18-19H2,1-2H3
• InChIKey: XZVWFTSLDMLOAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{1-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]-2-phenylethyl}oxane-4-carboxamide
• IUPAC传统名: N-methyl-N-{1-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]-2-phenylethyl}oxane-4-carboxamide
• 别名: N-methyl-N-(1-{1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-4-piperidinyl}-2-phenylethyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.64633584
• LogD (pH = 7.4): 2.3941803
• Log P: 2.9942272
• 摩尔折射率: 148.8529 cm^3
• 极化性: 52.919106 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.56
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7