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

• ChemBase编号: 415978
• 分子式: C25H39N5
• 平均质量: 409.61066
• 单一同位素质量: 409.32054627
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: CCn1nc(c(c1C)CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C25H39N5/c1-4-30-21(3)25(20(2)27-30)19-28(18-23-8-7-13-26-16-23)17-22-11-14-29(15-12-22)24-9-5-6-10-24/h7-8,13,16,22,24H,4-6,9-12,14-15,17-19H2,1-3H3
• InChIKey: GDEHTWHJEDPQIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-[(1-ethyl-3,5-dimethyl-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): -2.6193268
• LogD (pH = 7.4): -0.10812223
• Log P: 3.3791516
• 摩尔折射率: 137.1319 cm^3
• 极化性: 48.51308 Å^3
• 极化表面积: 37.19 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: 0
• Log P: 3.22
• LOG S: -3.33
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7