1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(2-methyl-1H-indol-1-yl)propan-1-one

• ChemBase编号: 660573
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C21H26N4O/c1-16-15-18-5-3-4-6-19(18)25(16)13-9-20(26)24-11-7-17(8-12-24)21-22-10-14-23(21)2/h3-6,10,14-15,17H,7-9,11-13H2,1-2H3
• InChIKey: WFHXVNBPZVZXKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(2-methyl-1H-indol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-3-(2-methylindol-1-yl)propan-1-one
• 别名: 2-methyl-1-{3-[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]-3-oxopropyl}-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6527336
• LogD (pH = 7.4): 2.3159902
• Log P: 2.3486238
• 摩尔折射率: 103.6789 cm^3
• 极化性: 40.690296 Å^3
• 极化表面积: 43.06 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: 0
• Log P: 2.81
• LOG S: -4.16
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4