2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-1-[2-(pyridin-3-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 644175
• 分子式: C31H33N3O3S
• 平均质量: 527.67702
• 单一同位素质量: 527.22426293
• SMILES: c1(csc2c1cccc2)c1cc(CN2CCOCC2)c(OCC(=O)N2C(c3cnccc3)CCCC2)cc1
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)COc1ccc(cc1CN1CCOCC1)c1csc2c1cccc2
• InChI: InChI=1S/C31H33N3O3S/c35-31(34-13-4-3-8-28(34)24-6-5-12-32-19-24)21-37-29-11-10-23(18-25(29)20-33-14-16-36-17-15-33)27-22-38-30-9-2-1-7-26(27)30/h1-2,5-7,9-12,18-19,22,28H,3-4,8,13-17,20-21H2
• InChIKey: WMYNSKPHGPRECH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-1-[2-(pyridin-3-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-1-[2-(pyridin-3-yl)piperidin-1-yl]ethanone
• 别名: 4-(5-(1-benzothien-3-yl)-2-{2-oxo-2-[2-(3-pyridinyl)-1-piperidinyl]ethoxy}benzyl)morpholine

理论计算性质

JChem

• Acid pKa: 16.511013
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4794219
• LogD (pH = 7.4): 4.5434937
• Log P: 4.597048
• 摩尔折射率: 150.5828 cm^3
• 极化性: 60.904625 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.91
• LOG S: -4.85
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7