(1-benzothiophen-2-ylmethyl)(methyl)[(4-{2-[4-(pyridine-4-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amine

• ChemBase编号: 598447
• 分子式: C29H32N4O2S
• 平均质量: 500.65498
• 单一同位素质量: 500.22459728
• SMILES: c1(sc2c(c1)cccc2)CN(Cc1ccc(cc1)OCCN1CCN(C(=O)c2ccncc2)CC1)C
• Canonical SMILES: CN(Cc1cc2c(s1)cccc2)Cc1ccc(cc1)OCCN1CCN(CC1)C(=O)c1ccncc1
• InChI: InChI=1S/C29H32N4O2S/c1-31(22-27-20-25-4-2-3-5-28(25)36-27)21-23-6-8-26(9-7-23)35-19-18-32-14-16-33(17-15-32)29(34)24-10-12-30-13-11-24/h2-13,20H,14-19,21-22H2,1H3
• InChIKey: WFKARISHGLKRKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-benzothiophen-2-ylmethyl)(methyl)[(4-{2-[4-(pyridine-4-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amine
• IUPAC传统名: (1-benzothiophen-2-ylmethyl)(methyl)[(4-{2-[4-(pyridine-4-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amine
• 别名: (1-benzothien-2-ylmethyl){4-[2-(4-isonicotinoyl-1-piperazinyl)ethoxy]benzyl}methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.08606694
• LogD (pH = 7.4): 2.7487946
• Log P: 4.219069
• 摩尔折射率: 145.6547 cm^3
• 极化性: 57.206264 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.49
• LOG S: -3.58
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 9