1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(1H-indol-3-yl)propan-1-one

• ChemBase编号: 631427
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)CCc2c[nH]c3c2cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CC1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H28N4O/c28-22(10-9-18-14-25-21-6-2-1-5-20(18)21)26-12-3-4-19(16-26)23-24-11-13-27(23)15-17-7-8-17/h1-2,5-6,11,13-14,17,19,25H,3-4,7-10,12,15-16H2
• InChIKey: RZFQTCYGLAHDFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(1H-indol-3-yl)propan-1-one
• IUPAC传统名: 1-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-3-(1H-indol-3-yl)propan-1-one
• 别名: 3-(3-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-oxopropyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 16.165247
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5625527
• LogD (pH = 7.4): 3.2004082
• Log P: 3.229192
• 摩尔折射率: 110.5451 cm^3
• 极化性: 43.72487 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.47
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 6