[(1-cyclopentylpiperidin-4-yl)methyl][(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 393882
• 分子式: C25H39N5
• 平均质量: 409.61066
• 单一同位素质量: 409.32054627
• SMILES: c1(c(n(nc1)CCC)C)CN(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: CCCn1ncc(c1C)CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H39N5/c1-3-13-30-21(2)24(17-27-30)20-28(19-23-7-6-12-26-16-23)18-22-10-14-29(15-11-22)25-8-4-5-9-25/h6-7,12,16-17,22,25H,3-5,8-11,13-15,18-20H2,1-2H3
• InChIKey: ZRALWIYWJVBEFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(5-methyl-1-propylpyrazol-4-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1665401
• LogD (pH = 7.4): 0.33891806
• Log P: 3.7703037
• 摩尔折射率: 137.0644 cm^3
• 极化性: 48.59532 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.53
• LOG S: -3.3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7