1-{[1-(1H-indol-2-ylmethyl)piperidin-3-yl]methyl}-3-(propan-2-yl)urea

• ChemBase编号: 685192
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1([nH]c2c(c1)cccc2)CN1CC(CNC(=O)NC(C)C)CCC1
• Canonical SMILES: CC(NC(=O)NCC1CCCN(C1)Cc1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C19H28N4O/c1-14(2)21-19(24)20-11-15-6-5-9-23(12-15)13-17-10-16-7-3-4-8-18(16)22-17/h3-4,7-8,10,14-15,22H,5-6,9,11-13H2,1-2H3,(H2,20,21,24)
• InChIKey: VRTITMXYNMDGOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(1H-indol-2-ylmethyl)piperidin-3-yl]methyl}-3-(propan-2-yl)urea
• IUPAC传统名: 1-{[1-(1H-indol-2-ylmethyl)piperidin-3-yl]methyl}-3-isopropylurea
• 别名: N-{[1-(1H-indol-2-ylmethyl)piperidin-3-yl]methyl}-N'-isopropylurea

理论计算性质

JChem

• Acid pKa: 15.24159
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): -0.75077355
• LogD (pH = 7.4): 0.99952275
• Log P: 2.129101
• 摩尔折射率: 97.8503 cm^3
• 极化性: 38.95452 Å^3
• 极化表面积: 60.16 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: 2
• 质子供体: 3
• Log P: 2.05
• LOG S: -3.35
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 5