3-(1H-pyrazol-4-yl)-1-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}propan-1-one

• ChemBase编号: 511181
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: N1(C(=O)CCc2c[nH]nc2)CC(C2CCN(Cc3cnccc3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(C1)C1CCN(CC1)Cc1cccnc1)CCc1cn[nH]c1
• InChI: InChI=1S/C21H29N5O/c27-21(4-3-17-13-23-24-14-17)26-11-7-20(16-26)19-5-9-25(10-6-19)15-18-2-1-8-22-12-18/h1-2,8,12-14,19-20H,3-7,9-11,15-16H2,(H,23,24)
• InChIKey: UVTUHASCTXTQEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-pyrazol-4-yl)-1-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}propan-1-one
• IUPAC传统名: 3-(1H-pyrazol-4-yl)-1-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}propan-1-one
• 别名: 3-[(4-{1-[3-(1H-pyrazol-4-yl)propanoyl]-3-pyrrolidinyl}-1-piperidinyl)methyl]pyridine

理论计算性质

JChem

• Acid pKa: 14.310017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7100573
• LogD (pH = 7.4): 0.019113872
• Log P: 1.2524188
• 摩尔折射率: 107.4124 cm^3
• 极化性: 41.044456 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.09
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6