1-[1-(1H-indol-5-ylmethyl)piperidin-4-yl]-3-methylbutan-1-ol

• ChemBase编号: 753732
• 分子式: C19H28N2O
• 平均质量: 300.43842
• 单一同位素质量: 300.22016353
• SMILES: N1(Cc2cc3c([nH]cc3)cc2)CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CC(CC(C1CCN(CC1)Cc1ccc2c(c1)cc[nH]2)O)C
• InChI: InChI=1S/C19H28N2O/c1-14(2)11-19(22)16-6-9-21(10-7-16)13-15-3-4-18-17(12-15)5-8-20-18/h3-5,8,12,14,16,19-20,22H,6-7,9-11,13H2,1-2H3
• InChIKey: UOIXASJWMBDLEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1H-indol-5-ylmethyl)piperidin-4-yl]-3-methylbutan-1-ol
• IUPAC传统名: 1-[1-(1H-indol-5-ylmethyl)piperidin-4-yl]-3-methylbutan-1-ol
• 别名: 1-[1-(1H-indol-5-ylmethyl)-4-piperidinyl]-3-methyl-1-butanol

理论计算性质

JChem

• Acid pKa: 14.924203
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.2968366
• LogD (pH = 7.4): 1.9201877
• Log P: 3.4627502
• 摩尔折射率: 92.3219 cm^3
• 极化性: 37.277233 Å^3
• 极化表面积: 39.26 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: 2
• 质子供体: 2
• Log P: 3.26
• LOG S: -3.17
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 5