[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl][(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amine

• ChemBase编号: 643238
• 分子式: C22H37ClN4O
• 平均质量: 409.00838
• 单一同位素质量: 408.2655895
• SMILES: c1(c(n(nc1C)C)Cl)CN(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: Cc1nn(c(c1CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1)Cl)C
• InChI: InChI=1S/C22H37ClN4O/c1-17-21(22(23)25(2)24-17)16-26(15-20-8-5-13-28-20)14-18-9-11-27(12-10-18)19-6-3-4-7-19/h18-20H,3-16H2,1-2H3
• InChIKey: AJTUOCJLDNRKRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl][(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: [(5-chloro-1,3-dimethylpyrazol-4-yl)methyl][(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amine
• 别名: 1-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-N-[(1-cyclopentyl-4-piperidinyl)methyl]-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4574041
• LogD (pH = 7.4): -0.05822699
• Log P: 3.0536258
• 摩尔折射率: 127.8385 cm^3
• 极化性: 45.42456 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.81
• LOG S: -3.13
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7