3-{1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 696010
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCc1cnccc1)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C25H29N5O2/c31-24(27-18-22-5-2-11-26-17-22)8-7-20-9-14-29(15-10-20)25(32)23-6-1-4-21(16-23)19-30-13-3-12-28-30/h1-6,11-13,16-17,20H,7-10,14-15,18-19H2,(H,27,31)
• InChIKey: BLEMNNKPMAOUCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-{1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-4-piperidinyl}-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.159656
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9807236
• LogD (pH = 7.4): 2.052371
• Log P: 2.0533864
• 摩尔折射率: 135.1784 cm^3
• 极化性: 47.067215 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -5.53
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8