[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 485512
• 分子式: C24H37ClN6
• 平均质量: 445.04378
• 单一同位素质量: 444.27682289
• SMILES: c1(c(n(nc1C)C)Cl)CN(Cc1ccncc1)CC1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)CN(Cc1c(C)nn(c1Cl)C)Cc1ccncc1
• InChI: InChI=1S/C24H37ClN6/c1-19-23(24(25)29(3)27-19)18-30(16-20-4-10-26-11-5-20)17-21-6-14-31(15-7-21)22-8-12-28(2)13-9-22/h4-5,10-11,21-22H,6-9,12-18H2,1-3H3
• InChIKey: ZASBXFDEKKEZKD-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-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: 1-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-N-(4-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.0033746
• LogD (pH = 7.4): -1.3743494
• Log P: 1.8139418
• 摩尔折射率: 141.0774 cm^3
• 极化性: 50.1561 Å^3
• 极化表面积: 40.43 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: 6
• 质子供体: 0
• Log P: 2.16
• LOG S: -1.71
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 7