N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine

• ChemBase编号: 393121
• 分子式: C24H38N4O2
• 平均质量: 414.58412
• 单一同位素质量: 414.29947648
• SMILES: c1(c(n(nc1)CCC)C)CN1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCCC(C1)N(CCc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C24H38N4O2/c1-6-12-28-19(2)21(16-25-28)17-27-13-7-8-22(18-27)26(3)14-11-20-9-10-23(29-4)24(15-20)30-5/h9-10,15-16,22H,6-8,11-14,17-18H2,1-5H3
• InChIKey: GFPBNXAIJQTLAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.030241635
• LogD (pH = 7.4): 1.4164186
• Log P: 3.6033952
• 摩尔折射率: 135.4507 cm^3
• 极化性: 47.796646 Å^3
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.01
• LOG S: -3.1
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 6