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

• ChemBase编号: 650115
• 分子式: C26H39N3O2
• 平均质量: 425.60676
• 单一同位素质量: 425.3042275
• SMILES: N1(C(=O)c2ccc(N3CCC(CC3)NCCC3=CCCCC3)cc2)CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NCCC1=CCCCC1
• InChI: InChI=1S/C26H39N3O2/c30-20-22-7-4-16-29(19-22)26(31)23-8-10-25(11-9-23)28-17-13-24(14-18-28)27-15-12-21-5-2-1-3-6-21/h5,8-11,22,24,27,30H,1-4,6-7,12-20H2
• InChIKey: VMZNNHVLFRNJST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430617
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.31616232
• LogD (pH = 7.4): 0.060791075
• Log P: 2.918576
• 摩尔折射率: 129.2313 cm^3
• 极化性: 49.01162 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: 2.85
• LOG S: -5.66
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7