4-{[3-(cyclopentyloxy)phenyl]methyl}-N,N-dimethylpiperazine-1-carboxamide

• ChemBase编号: 855512
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)(N1CCN(Cc2cc(OC3CCCC3)ccc2)CC1)N(C)C
• Canonical SMILES: O=C(N1CCN(CC1)Cc1cccc(c1)OC1CCCC1)N(C)C
• InChI: InChI=1S/C19H29N3O2/c1-20(2)19(23)22-12-10-21(11-13-22)15-16-6-5-9-18(14-16)24-17-7-3-4-8-17/h5-6,9,14,17H,3-4,7-8,10-13,15H2,1-2H3
• InChIKey: ZTWBCYRQORCNTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(cyclopentyloxy)phenyl]methyl}-N,N-dimethylpiperazine-1-carboxamide
• IUPAC传统名: 4-{[3-(cyclopentyloxy)phenyl]methyl}-N,N-dimethylpiperazine-1-carboxamide
• 别名: 4-[3-(cyclopentyloxy)benzyl]-N,N-dimethylpiperazine-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2090441
• LogD (pH = 7.4): 2.241464
• Log P: 2.2994938
• 摩尔折射率: 96.2685 cm^3
• 极化性: 37.353268 Å^3
• 极化表面积: 36.02 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: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.21
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4