(1-{1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]methylamine

• ChemBase编号: 354469
• 分子式: C29H40N4O2
• 平均质量: 476.6535
• 单一同位素质量: 476.31512654
• SMILES: c1(c(nn(c1)C)C)CN(C(C1CCN(Cc2c(cc(cc2)OC)OC)CC1)Cc1ccccc1)C
• Canonical SMILES: COc1cc(OC)ccc1CN1CCC(CC1)C(N(Cc1cn(nc1C)C)C)Cc1ccccc1
• InChI: InChI=1S/C29H40N4O2/c1-22-26(20-32(3)30-22)19-31(2)28(17-23-9-7-6-8-10-23)24-13-15-33(16-14-24)21-25-11-12-27(34-4)18-29(25)35-5/h6-12,18,20,24,28H,13-17,19,21H2,1-5H3
• InChIKey: KBDIXYMKIGXCSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]methylamine
• IUPAC传统名: (1-{1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)[(1,3-dimethylpyrazol-4-yl)methyl]methylamine
• 别名: 1-[1-(2,4-dimethoxybenzyl)-4-piperidinyl]-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-phenylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7208463
• LogD (pH = 7.4): 1.1929785
• Log P: 4.4433117
• 摩尔折射率: 154.9415 cm^3
• 极化性: 55.561768 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: 4.66
• LOG S: -3.22
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 8