(2E)-1-{4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-4-ylmethyl)amino]ethyl]piperidin-1-yl}-3-(thiophen-2-yl)prop-2-en-1-one

• ChemBase编号: 492593
• 分子式: C28H33N3O2S
• 平均质量: 475.64552
• 单一同位素质量: 475.22934831
• SMILES: N1(C(=O)/C=C/c2sccc2)CCC(C(N(Cc2ccncc2)C)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CC(N(Cc1ccncc1)C)C1CCN(CC1)C(=O)/C=C/c1cccs1
• InChI: InChI=1S/C28H33N3O2S/c1-30(21-22-10-14-29-15-11-22)27(20-23-5-3-6-25(19-23)33-2)24-12-16-31(17-13-24)28(32)9-8-26-7-4-18-34-26/h3-11,14-15,18-19,24,27H,12-13,16-17,20-21H2,1-2H3/b9-8+
• InChIKey: HEKHEFJFQOOLAU-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-{4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-4-ylmethyl)amino]ethyl]piperidin-1-yl}-3-(thiophen-2-yl)prop-2-en-1-one
• IUPAC传统名: (2E)-1-{4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-4-ylmethyl)amino]ethyl]piperidin-1-yl}-3-(thiophen-2-yl)prop-2-en-1-one
• 别名: (2-(3-methoxyphenyl)-1-{1-[(2E)-3-(2-thienyl)-2-propenoyl]-4-piperidinyl}ethyl)methyl(4-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1954709
• LogD (pH = 7.4): 2.4307969
• Log P: 4.598815
• 摩尔折射率: 139.7912 cm^3
• 极化性: 53.649208 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 4.11
• LOG S: -4.12
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8