1-[4-(cyclopropylmethyl)piperazin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 496968
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1CCN(CC2CC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)CC1CC1)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C21H29N3O/c1-14-4-5-15(2)21-20(14)18(16(3)22-21)12-19(25)24-10-8-23(9-11-24)13-17-6-7-17/h4-5,17,22H,6-13H2,1-3H3
• InChIKey: IKBLVIPSOIWKQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(cyclopropylmethyl)piperazin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(cyclopropylmethyl)piperazin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: 3-{2-[4-(cyclopropylmethyl)-1-piperazinyl]-2-oxoethyl}-2,4,7-trimethyl-1H-indole

理论计算性质

JChem

• Acid pKa: 16.964773
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.94423103
• LogD (pH = 7.4): 2.6709368
• Log P: 3.2042665
• 摩尔折射率: 103.2919 cm^3
• 极化性: 40.54807 Å^3
• 极化表面积: 39.34 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: 3.53
• LOG S: -4.69
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4