{1-[4-(4-{[(1-phenylcyclopentyl)methyl]amino}piperidin-1-yl)benzoyl]piperidin-3-yl}methanol

• ChemBase编号: 577407
• 分子式: C30H41N3O2
• 平均质量: 475.66544
• 单一同位素质量: 475.31987757
• SMILES: N1(C(=O)c2ccc(N3CCC(NCC4(c5ccccc5)CCCC4)CC3)cc2)CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C30H41N3O2/c34-22-24-7-6-18-33(21-24)29(35)25-10-12-28(13-11-25)32-19-14-27(15-20-32)31-23-30(16-4-5-17-30)26-8-2-1-3-9-26/h1-3,8-13,24,27,31,34H,4-7,14-23H2
• InChIKey: LACKEPSGQJTDMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430615
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7948175
• LogD (pH = 7.4): 1.3039166
• Log P: 4.024777
• 摩尔折射率: 143.5954 cm^3
• 极化性: 55.09445 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: 3.81
• LOG S: -6.47
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7