1-{4-[4-({[1-(morpholin-4-yl)cycloheptyl]methyl}amino)piperidin-1-yl]benzoyl}piperidin-3-ol

• ChemBase编号: 451749
• 分子式: C29H46N4O3
• 平均质量: 498.70054
• 单一同位素质量: 498.35699135
• SMILES: N1(C(=O)c2ccc(N3CCC(NCC4(N5CCOCC5)CCCCCC4)CC3)cc2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NCC1(CCCCCC1)N1CCOCC1
• InChI: InChI=1S/C29H46N4O3/c34-27-6-5-15-32(22-27)28(35)24-7-9-26(10-8-24)31-16-11-25(12-17-31)30-23-29(13-3-1-2-4-14-29)33-18-20-36-21-19-33/h7-10,25,27,30,34H,1-6,11-23H2
• InChIKey: KVHSSFNXHYXWTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-({[1-(morpholin-4-yl)cycloheptyl]methyl}amino)piperidin-1-yl]benzoyl}piperidin-3-ol
• IUPAC传统名: 1-{4-[4-({[1-(morpholin-4-yl)cycloheptyl]methyl}amino)piperidin-1-yl]benzoyl}piperidin-3-ol
• 别名: 1-{4-[4-({[1-(4-morpholinyl)cycloheptyl]methyl}amino)-1-piperidinyl]benzoyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.866894
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0185736
• LogD (pH = 7.4): -0.042331215
• Log P: 2.766255
• 摩尔折射率: 145.6167 cm^3
• 极化性: 56.262985 Å^3
• 极化表面积: 68.28 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: 5
• 质子供体: 2
• Log P: 3.53
• LOG S: -3.99
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 6