1-(carbamoylmethyl)-N-[(7-methyl-1H-indol-2-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 847009
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: [nH]1c2c(cc1CNC(=O)C1CCN(CC(=O)N)CC1)cccc2C
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NCc1cc2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C18H24N4O2/c1-12-3-2-4-14-9-15(21-17(12)14)10-20-18(24)13-5-7-22(8-6-13)11-16(19)23/h2-4,9,13,21H,5-8,10-11H2,1H3,(H2,19,23)(H,20,24)
• InChIKey: WNMCBIJXGKPQSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[(7-methyl-1H-indol-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[(7-methyl-1H-indol-2-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[(7-methyl-1H-indol-2-yl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.467354
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.228194
• LogD (pH = 7.4): 0.33622742
• Log P: 0.60771185
• 摩尔折射率: 93.6135 cm^3
• 极化性: 37.08083 Å^3
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.41
• LOG S: -1.95
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 5