1-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 476882
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1CCC(CC1)(CN1CCCC1)O
• Canonical SMILES: O=C(N1CCC(CC1)(O)CN1CCCC1)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C23H33N3O2/c1-16-6-7-17(2)22-21(16)19(18(3)24-22)14-20(27)26-12-8-23(28,9-13-26)15-25-10-4-5-11-25/h6-7,24,28H,4-5,8-15H2,1-3H3
• InChIKey: AIRLOKGCBOGMRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: 4-(1-pyrrolidinylmethyl)-1-[(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.327582
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1884503
• LogD (pH = 7.4): -0.08668885
• Log P: 2.24284
• 摩尔折射率: 114.4738 cm^3
• 极化性: 44.830006 Å^3
• 极化表面积: 59.57 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: 3.35
• LOG S: -4.86
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 4