(3R,4R)-4-(azepan-1-yl)-1-[(1-ethyl-1H-indol-3-yl)methyl]piperidin-3-ol

• ChemBase编号: 648302
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: c1(cn(c2c1cccc2)CC)CN1C[C@H]([C@H](N2CCCCCC2)CC1)O
• Canonical SMILES: CCn1cc(c2c1cccc2)CN1CC[C@H]([C@@H](C1)O)N1CCCCCC1
• InChI: InChI=1S/C22H33N3O/c1-2-24-16-18(19-9-5-6-10-20(19)24)15-23-14-11-21(22(26)17-23)25-12-7-3-4-8-13-25/h5-6,9-10,16,21-22,26H,2-4,7-8,11-15,17H2,1H3/t21-,22-/m1/s1
• InChIKey: WGCLPOWFVPGGPB-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(azepan-1-yl)-1-[(1-ethyl-1H-indol-3-yl)methyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(azepan-1-yl)-1-[(1-ethylindol-3-yl)methyl]piperidin-3-ol
• 别名: (3R*,4R*)-4-(1-azepanyl)-1-[(1-ethyl-1H-indol-3-yl)methyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.224448
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8164043
• LogD (pH = 7.4): 0.24210662
• Log P: 3.225335
• 摩尔折射率: 108.6237 cm^3
• 极化性: 43.510193 Å^3
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.31
• LOG S: -3.19
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 3