1-(4-{1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)-3-(thiophen-2-yl)propan-1-one

• ChemBase编号: 438082
• 分子式: C27H33N3OS
• 平均质量: 447.63542
• 单一同位素质量: 447.23443369
• SMILES: N1(C(=O)CCc2sccc2)CCC(C(N(Cc2ccncc2)C)Cc2ccccc2)CC1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)CCc1cccs1)Cc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C27H33N3OS/c1-29(21-23-11-15-28-16-12-23)26(20-22-6-3-2-4-7-22)24-13-17-30(18-14-24)27(31)10-9-25-8-5-19-32-25/h2-8,11-12,15-16,19,24,26H,9-10,13-14,17-18,20-21H2,1H3
• InChIKey: YSYSUMWNLMFGAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)-3-(thiophen-2-yl)propan-1-one
• IUPAC传统名: 1-(4-{1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)-3-(thiophen-2-yl)propan-1-one
• 别名: N-methyl-2-phenyl-N-(4-pyridinylmethyl)-1-{1-[3-(2-thienyl)propanoyl]-4-piperidinyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2605433
• LogD (pH = 7.4): 2.4496613
• Log P: 4.6759624
• 摩尔折射率: 132.3887 cm^3
• 极化性: 51.30568 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.63
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 9