N-[(2,3-dimethoxyphenyl)methyl]-1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]piperidin-4-amine

• ChemBase编号: 518508
• 分子式: C27H38N4O3
• 平均质量: 466.61562
• 单一同位素质量: 466.2943911
• SMILES: C(=O)(N1CCN(CC1)CC)c1ccc(N2CCC(NCc3c(c(OC)ccc3)OC)CC2)cc1
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NCc1cccc(c1OC)OC
• InChI: InChI=1S/C27H38N4O3/c1-4-29-16-18-31(19-17-29)27(32)21-8-10-24(11-9-21)30-14-12-23(13-15-30)28-20-22-6-5-7-25(33-2)26(22)34-3/h5-11,23,28H,4,12-20H2,1-3H3
• InChIKey: BWRBBRWGEYCYJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethoxyphenyl)methyl]-1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]piperidin-4-amine
• IUPAC传统名: N-[(2,3-dimethoxyphenyl)methyl]-1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]piperidin-4-amine
• 别名: N-(2,3-dimethoxybenzyl)-1-{4-[(4-ethyl-1-piperazinyl)carbonyl]phenyl}-4-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1135309
• LogD (pH = 7.4): 0.8001796
• Log P: 2.6360984
• 摩尔折射率: 137.8525 cm^3
• 极化性: 52.62173 Å^3
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.38
• LOG S: -3.59
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 5