1-(1H-indol-7-ylmethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 775912
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(c2[nH]ccc2ccc1)CN1CCC(CN2CCCC2)(CC1)O
• Canonical SMILES: OC1(CCN(CC1)Cc1cccc2c1[nH]cc2)CN1CCCC1
• InChI: InChI=1S/C19H27N3O/c23-19(15-22-10-1-2-11-22)7-12-21(13-8-19)14-17-5-3-4-16-6-9-20-18(16)17/h3-6,9,20,23H,1-2,7-8,10-15H2
• InChIKey: VEMVVGFZACNZLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-indol-7-ylmethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-(1H-indol-7-ylmethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• 别名: 1-(1H-indol-7-ylmethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.323546
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.8182735
• LogD (pH = 7.4): -2.2497618
• Log P: 1.6796749
• 摩尔折射率: 94.8612 cm^3
• 极化性: 38.05459 Å^3
• 极化表面积: 42.5 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: 3
• 质子供体: 2
• Log P: 1.95
• LOG S: -2.14
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 4