N-[2-(3,4-dimethoxyphenyl)ethyl]-1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methylpiperidin-3-amine

• ChemBase编号: 577724
• 分子式: C25H40N4O2
• 平均质量: 428.6107
• 单一同位素质量: 428.31512654
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1ccc(cc1OC)CCN(C1CCCN(C1)Cc1c(C)nn(c1C)C(C)C)C
• InChI: InChI=1S/C25H40N4O2/c1-18(2)29-20(4)23(19(3)26-29)17-28-13-8-9-22(16-28)27(5)14-12-21-10-11-24(30-6)25(15-21)31-7/h10-11,15,18,22H,8-9,12-14,16-17H2,1-7H3
• InChIKey: RHRYVKJUMLHBML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methylpiperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylpiperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.011411008
• LogD (pH = 7.4): 1.4266906
• Log P: 3.628818
• 摩尔折射率: 139.937 cm^3
• 极化性: 49.55893 Å^3
• 极化表面积: 42.76 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: 6
• 质子供体: 0
• Log P: 4.01
• LOG S: -3.61
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 6