({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)(1H-pyrazol-3-ylmethyl)amine

• ChemBase编号: 458816
• 分子式: C19H27ClN4
• 平均质量: 346.89748
• 单一同位素质量: 346.19242456
• SMILES: n1c(cc[nH]1)CN(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: CN(Cc1n[nH]cc1)CC1CCCN(C1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C19H27ClN4/c1-23(15-19-8-10-21-22-19)13-17-3-2-11-24(14-17)12-9-16-4-6-18(20)7-5-16/h4-8,10,17H,2-3,9,11-15H2,1H3,(H,21,22)
• InChIKey: RTUWFJRRUPXJDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)(1H-pyrazol-3-ylmethyl)amine
• IUPAC传统名: ({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)(1H-pyrazol-3-ylmethyl)amine
• 别名: ({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)methyl(1H-pyrazol-3-ylmethyl)amine

理论计算性质

JChem

• Acid pKa: 14.191105
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.95091516
• LogD (pH = 7.4): 1.1810973
• Log P: 3.4464412
• 摩尔折射率: 102.1086 cm^3
• 极化性: 39.252483 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 3.39
• LOG S: -2.99
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7