3-{4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl}piperidine-1-carboxamide

• ChemBase编号: 768925
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N1CCN(Cc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1CN1CCN(CC1)C(=O)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C19H28N4O3/c1-26-17-7-3-2-5-15(17)13-21-9-11-22(12-10-21)18(24)16-6-4-8-23(14-16)19(20)25/h2-3,5,7,16H,4,6,8-14H2,1H3,(H2,20,25)
• InChIKey: YTWOJRSMRQRIOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl}piperidine-1-carboxamide
• IUPAC传统名: 3-{4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl}piperidine-1-carboxamide
• 别名: 3-{[4-(2-methoxybenzyl)-1-piperazinyl]carbonyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.820165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.63317955
• LogD (pH = 7.4): 0.32012433
• Log P: 0.36686733
• 摩尔折射率: 99.9054 cm^3
• 极化性: 38.577312 Å^3
• 极化表面积: 79.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.12
• LOG S: -3.04
• 极化表面积: 79.11 Å^2
• 可自由旋转的化学键: 4