[1-(4-{4-[(thiophen-2-ylmethyl)amino]piperidin-1-yl}benzoyl)piperidin-3-yl]methanol

• ChemBase编号: 825340
• 分子式: C23H31N3O2S
• 平均质量: 413.57614
• 单一同位素质量: 413.21369825
• SMILES: N1(C(=O)c2ccc(N3CCC(NCc4sccc4)CC3)cc2)CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NCc1cccs1
• InChI: InChI=1S/C23H31N3O2S/c27-17-18-3-1-11-26(16-18)23(28)19-5-7-21(8-6-19)25-12-9-20(10-13-25)24-15-22-4-2-14-29-22/h2,4-8,14,18,20,24,27H,1,3,9-13,15-17H2
• InChIKey: DTRHVVWOAZUKAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(4-{4-[(thiophen-2-ylmethyl)amino]piperidin-1-yl}benzoyl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(4-{4-[(thiophen-2-ylmethyl)amino]piperidin-1-yl}benzoyl)piperidin-3-yl]methanol
• 别名: [1-(4-{4-[(2-thienylmethyl)amino]-1-piperidinyl}benzoyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430613
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6594816
• LogD (pH = 7.4): 0.57844424
• Log P: 2.4806118
• 摩尔折射率: 119.4608 cm^3
• 极化性: 45.32933 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.83
• LOG S: -4.91
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6