N,1-dimethyl-N-[(3-{[1-(thiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperidin-4-amine

• ChemBase编号: 613110
• 分子式: C25H35N3O2S
• 平均质量: 441.6293
• 单一同位素质量: 441.24499838
• SMILES: N1(C(=O)c2sccc2)CC(COc2cc(CN(C3CCN(CC3)C)C)ccc2)CCC1
• Canonical SMILES: CN1CCC(CC1)N(Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1cccs1)C
• InChI: InChI=1S/C25H35N3O2S/c1-26-13-10-22(11-14-26)27(2)17-20-6-3-8-23(16-20)30-19-21-7-4-12-28(18-21)25(29)24-9-5-15-31-24/h3,5-6,8-9,15-16,21-22H,4,7,10-14,17-19H2,1-2H3
• InChIKey: DISLECHIJYRKED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[(3-{[1-(thiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperidin-4-amine
• IUPAC传统名: N,1-dimethyl-N-[(3-{[1-(thiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperidin-4-amine
• 别名: N,1-dimethyl-N-(3-{[1-(2-thienylcarbonyl)-3-piperidinyl]methoxy}benzyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6976687
• LogD (pH = 7.4): 0.8009433
• Log P: 3.3066912
• 摩尔折射率: 128.5169 cm^3
• 极化性: 49.47226 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.0
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7