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

• ChemBase编号: 666012
• 分子式: C30H40N4O2S
• 平均质量: 520.7292
• 单一同位素质量: 520.28719754
• SMILES: C(=O)(N1CCN(CC1)CCOc1ccc(CN(Cc2sc3c(c2)cccc3)C)cc1)C1N(C)CCCC1
• Canonical SMILES: CN(Cc1cc2c(s1)cccc2)Cc1ccc(cc1)OCCN1CCN(CC1)C(=O)C1CCCCN1C
• InChI: InChI=1S/C30H40N4O2S/c1-31(23-27-21-25-7-3-4-9-29(25)37-27)22-24-10-12-26(13-11-24)36-20-19-33-15-17-34(18-16-33)30(35)28-8-5-6-14-32(28)2/h3-4,7,9-13,21,28H,5-6,8,14-20,22-23H2,1-2H3
• InChIKey: AVANYWGLXZANEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8793861
• LogD (pH = 7.4): 2.42477
• Log P: 4.536388
• 摩尔折射率: 152.4574 cm^3
• 极化性: 60.584236 Å^3
• 极化表面积: 39.26 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: 5.81
• LOG S: -2.31
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 9