1-{4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-4-ylmethyl)amino]ethyl]piperidin-1-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 830356
• 分子式: C27H34N4O2S
• 平均质量: 478.64946
• 单一同位素质量: 478.24024735
• SMILES: C(=O)(N1CCC(C(N(Cc2ccncc2)C)Cc2cc(OC)ccc2)CC1)Cc1nc(sc1)C
• Canonical SMILES: COc1cccc(c1)CC(N(Cc1ccncc1)C)C1CCN(CC1)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C27H34N4O2S/c1-20-29-24(19-34-20)17-27(32)31-13-9-23(10-14-31)26(16-22-5-4-6-25(15-22)33-3)30(2)18-21-7-11-28-12-8-21/h4-8,11-12,15,19,23,26H,9-10,13-14,16-18H2,1-3H3
• InChIKey: VZODCPCRRBWIHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-4-ylmethyl)amino]ethyl]piperidin-1-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-{4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-4-ylmethyl)amino]ethyl]piperidin-1-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: (2-(3-methoxyphenyl)-1-{1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-4-piperidinyl}ethyl)methyl(4-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.07615139
• LogD (pH = 7.4): 1.1605139
• Log P: 3.3285491
• 摩尔折射率: 136.4841 cm^3
• 极化性: 52.848988 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.13
• LOG S: -2.46
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8