methyl[(3-{2-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](thiophen-2-ylmethyl)amine

• ChemBase编号: 632714
• 分子式: C26H38N4O2S
• 平均质量: 470.67052
• 单一同位素质量: 470.27154748
• SMILES: C(=O)(N1CCN(CC1)CCOc1cc(CN(Cc2sccc2)C)ccc1)C1N(C)CCCC1
• Canonical SMILES: CN(Cc1cccs1)Cc1cccc(c1)OCCN1CCN(CC1)C(=O)C1CCCCN1C
• InChI: InChI=1S/C26H38N4O2S/c1-27(21-24-9-6-18-33-24)20-22-7-5-8-23(19-22)32-17-16-29-12-14-30(15-13-29)26(31)25-10-3-4-11-28(25)2/h5-9,18-19,25H,3-4,10-17,20-21H2,1-2H3
• InChIKey: NYMJUCGKHWDGOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-{2-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](thiophen-2-ylmethyl)amine
• IUPAC传统名: methyl[(3-{2-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](thiophen-2-ylmethyl)amine
• 别名: N-methyl-1-[3-(2-{4-[(1-methyl-2-piperidinyl)carbonyl]-1-piperazinyl}ethoxy)phenyl]-N-(2-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.644099
• LogD (pH = 7.4): 1.7509215
• Log P: 3.4408052
• 摩尔折射率: 136.2231 cm^3
• 极化性: 53.04144 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.42
• LOG S: -0.91
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 9