3-[(4-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}piperidin-1-yl)methyl]pyridine

• ChemBase编号: 647163
• 分子式: C20H29N5
• 平均质量: 339.47776
• 单一同位素质量: 339.24229595
• SMILES: c1(cn(nc1)C)CN1CC(C2CCN(Cc3cnccc3)CC2)CC1
• Canonical SMILES: Cn1ncc(c1)CN1CCC(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H29N5/c1-23-13-18(12-22-23)15-25-10-6-20(16-25)19-4-8-24(9-5-19)14-17-3-2-7-21-11-17/h2-3,7,11-13,19-20H,4-6,8-10,14-16H2,1H3
• InChIKey: YMMMZWYEPQOUOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.4036884
• LogD (pH = 7.4): -1.1570083
• Log P: 1.5947651
• 摩尔折射率: 113.6469 cm^3
• 极化性: 39.451134 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.02
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5