4-{[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}-1H-indole

• ChemBase编号: 738988
• 分子式: C19H27N3
• 平均质量: 297.43778
• 单一同位素质量: 297.22049788
• SMILES: N1(Cc2c3c([nH]cc3)ccc2)C(CN2CCCC2)CCCC1
• Canonical SMILES: C1CCN(C(C1)CN1CCCC1)Cc1cccc2c1cc[nH]2
• InChI: InChI=1S/C19H27N3/c1-2-13-22(17(7-1)15-21-11-3-4-12-21)14-16-6-5-8-19-18(16)9-10-20-19/h5-6,8-10,17,20H,1-4,7,11-15H2
• InChIKey: ZTYWWDPSHUICPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}-1H-indole
• IUPAC传统名: 4-{[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}-1H-indole
• 别名: 4-{[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 16.34079
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.1425879
• LogD (pH = 7.4): 0.46925247
• Log P: 3.3479798
• 摩尔折射率: 93.0595 cm^3
• 极化性: 37.489643 Å^3
• 极化表面积: 22.27 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: 2
• 质子供体: 1
• Log P: 3.17
• LOG S: -3.07
• 极化表面积: 22.27 Å^2
• 可自由旋转的化学键: 4