N-methyl-1-[1-(3-phenylpropyl)piperidin-4-yl]-N-(1H-pyrazol-5-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 599342
• 分子式: C25H37N5O
• 平均质量: 423.59418
• 单一同位素质量: 423.29981083
• SMILES: C(=O)(N(Cc1[nH]ncc1)C)C1CCN(C2CCN(CC2)CCCc2ccccc2)CC1
• Canonical SMILES: O=C(N(Cc1ccn[nH]1)C)C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C25H37N5O/c1-28(20-23-9-14-26-27-23)25(31)22-10-18-30(19-11-22)24-12-16-29(17-13-24)15-5-8-21-6-3-2-4-7-21/h2-4,6-7,9,14,22,24H,5,8,10-13,15-20H2,1H3,(H,26,27)
• InChIKey: QUMOTUGHUPXFAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[1-(3-phenylpropyl)piperidin-4-yl]-N-(1H-pyrazol-5-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-methyl-1-[1-(3-phenylpropyl)piperidin-4-yl]-N-(2H-pyrazol-3-ylmethyl)piperidine-4-carboxamide
• 别名: N-methyl-1'-(3-phenylpropyl)-N-(1H-pyrazol-5-ylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.974867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.128948
• LogD (pH = 7.4): -0.5777967
• Log P: 2.336857
• 摩尔折射率: 127.5828 cm^3
• 极化性: 48.931305 Å^3
• 极化表面积: 55.47 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: 1
• Log P: 1.23
• LOG S: -3.65
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 8