N-(1-{1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl}-2-phenylethyl)-N,1-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 655342
• 分子式: C29H33N5O2
• 平均质量: 483.60462
• 单一同位素质量: 483.26342532
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)Cc3c[nH]c4c3cccc4)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1ccn(n1)C)C)Cc1ccccc1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C29H33N5O2/c1-32-15-14-26(31-32)29(36)33(2)27(18-21-8-4-3-5-9-21)22-12-16-34(17-13-22)28(35)19-23-20-30-25-11-7-6-10-24(23)25/h3-11,14-15,20,22,27,30H,12-13,16-19H2,1-2H3
• InChIKey: DSRMPBCLRHQRLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl}-2-phenylethyl)-N,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(1-{1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl}-2-phenylethyl)-N,1-dimethylpyrazole-3-carboxamide
• 别名: N-{1-[1-(1H-indol-3-ylacetyl)-4-piperidinyl]-2-phenylethyl}-N,1-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.057808
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8052516
• LogD (pH = 7.4): 3.805253
• Log P: 3.805253
• 摩尔折射率: 152.8477 cm^3
• 极化性: 55.03491 Å^3
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.11
• LOG S: -6.35
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 7