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

• ChemBase编号: 678678
• 分子式: C21H31ClN4
• 平均质量: 374.95064
• 单一同位素质量: 374.22372469
• SMILES: n1n(ccc1)CCCN(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: CN(CC1CCCN(C1)CCc1ccc(cc1)Cl)CCCn1cccn1
• InChI: InChI=1S/C21H31ClN4/c1-24(12-4-15-26-14-3-11-23-26)17-20-5-2-13-25(18-20)16-10-19-6-8-21(22)9-7-19/h3,6-9,11,14,20H,2,4-5,10,12-13,15-18H2,1H3
• InChIKey: RJUCHCSNQMJAKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1428764
• LogD (pH = 7.4): 0.1490204
• Log P: 3.6258528
• 摩尔折射率: 122.1886 cm^3
• 极化性: 42.86118 Å^3
• 极化表面积: 24.3 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: 4
• 质子供体: 0
• Log P: 4.04
• LOG S: -3.81
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 9