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

• ChemBase编号: 316762
• 分子式: C24H33N3O2S
• 平均质量: 427.60272
• 单一同位素质量: 427.22934831
• SMILES: N1(C(=O)c2ccc(N3CCC(CC3)NCCc3sccc3)cc2)CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NCCc1cccs1
• InChI: InChI=1S/C24H33N3O2S/c28-18-19-3-1-13-27(17-19)24(29)20-5-7-22(8-6-20)26-14-10-21(11-15-26)25-12-9-23-4-2-16-30-23/h2,4-8,16,19,21,25,28H,1,3,9-15,17-18H2
• InChIKey: IRBOLLSZIXLWKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4306135
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.45256957
• LogD (pH = 7.4): 0.21364465
• Log P: 2.769273
• 摩尔折射率: 124.3262 cm^3
• 极化性: 47.090714 Å^3
• 极化表面积: 55.81 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: 3
• 质子供体: 2
• Log P: 1.9
• LOG S: -5.35
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7