N-{1-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-4-phenylbutanamide

• ChemBase编号: 762921
• 分子式: C27H31N5O
• 平均质量: 441.56794
• 单一同位素质量: 441.25286064
• SMILES: c1(n(ncc1)C1CCN(Cc2c[nH]c3c2cccc3)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1c[nH]c2c1cccc2)CCCc1ccccc1
• InChI: InChI=1S/C27H31N5O/c33-27(12-6-9-21-7-2-1-3-8-21)30-26-13-16-29-32(26)23-14-17-31(18-15-23)20-22-19-28-25-11-5-4-10-24(22)25/h1-5,7-8,10-11,13,16,19,23,28H,6,9,12,14-15,17-18,20H2,(H,30,33)
• InChIKey: YIKJOOIXOXQYNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-4-phenylbutanamide
• IUPAC传统名: N-{2-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]pyrazol-3-yl}-4-phenylbutanamide
• 别名: N-{1-[1-(1H-indol-3-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 13.524356
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0736955
• LogD (pH = 7.4): 2.6403174
• Log P: 4.3016257
• 摩尔折射率: 144.1518 cm^3
• 极化性: 51.90193 Å^3
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.0
• LOG S: -6.81
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 8