N-cyclopropyl-4-[(2,3-dimethyl-1H-indol-7-yl)methyl]piperazine-2-carboxamide

• ChemBase编号: 569253
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1CC(C(=O)NC2CC2)NCC1
• Canonical SMILES: O=C(C1NCCN(C1)Cc1cccc2c1[nH]c(c2C)C)NC1CC1
• InChI: InChI=1S/C19H26N4O/c1-12-13(2)21-18-14(4-3-5-16(12)18)10-23-9-8-20-17(11-23)19(24)22-15-6-7-15/h3-5,15,17,20-21H,6-11H2,1-2H3,(H,22,24)
• InChIKey: BFBBIQNVEYQDQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-[(2,3-dimethyl-1H-indol-7-yl)methyl]piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-4-[(2,3-dimethyl-1H-indol-7-yl)methyl]piperazine-2-carboxamide
• 别名: N-cyclopropyl-4-[(2,3-dimethyl-1H-indol-7-yl)methyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.420866
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.2982576
• LogD (pH = 7.4): 0.37398165
• Log P: 1.7626965
• 摩尔折射率: 96.3935 cm^3
• 极化性: 38.45727 Å^3
• 极化表面积: 60.16 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: 3
• Log P: 1.57
• LOG S: -2.92
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 4