(1-{1-[(9-ethyl-9H-carbazol-3-yl)methyl]piperidin-3-yl}piperidin-4-yl)methanol

• ChemBase编号: 318875
• 分子式: C26H35N3O
• 平均质量: 405.5756
• 单一同位素质量: 405.27801276
• SMILES: n1(c2c(c3c1cccc3)cc(CN1CC(N3CCC(CC3)CO)CCC1)cc2)CC
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)Cc1ccc2c(c1)c1ccccc1n2CC
• InChI: InChI=1S/C26H35N3O/c1-2-29-25-8-4-3-7-23(25)24-16-21(9-10-26(24)29)17-27-13-5-6-22(18-27)28-14-11-20(19-30)12-15-28/h3-4,7-10,16,20,22,30H,2,5-6,11-15,17-19H2,1H3
• InChIKey: RQMMNYBHVMGHRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[(9-ethyl-9H-carbazol-3-yl)methyl]piperidin-3-yl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{1-[(9-ethylcarbazol-3-yl)methyl]piperidin-3-yl}piperidin-4-yl)methanol
• 别名: {1'-[(9-ethyl-9H-carbazol-3-yl)methyl]-1,3'-bipiperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.46719
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.039760925
• LogD (pH = 7.4): 1.5330876
• Log P: 3.8756359
• 摩尔折射率: 125.4328 cm^3
• 极化性: 51.1002 Å^3
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.67
• LOG S: -4.47
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 4