3-(1-{[3-(cyclopentyloxy)phenyl]methyl}piperidin-4-yl)-N-[2-(dimethylamino)ethyl]propanamide

• ChemBase编号: 602356
• 分子式: C24H39N3O2
• 平均质量: 401.58536
• 单一同位素质量: 401.3042275
• SMILES: N1(Cc2cc(OC3CCCC3)ccc2)CCC(CCC(=O)NCCN(C)C)CC1
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)Cc1cccc(c1)OC1CCCC1)C
• InChI: InChI=1S/C24H39N3O2/c1-26(2)17-14-25-24(28)11-10-20-12-15-27(16-13-20)19-21-6-5-9-23(18-21)29-22-7-3-4-8-22/h5-6,9,18,20,22H,3-4,7-8,10-17,19H2,1-2H3,(H,25,28)
• InChIKey: XJDQTFRULAGXTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[3-(cyclopentyloxy)phenyl]methyl}piperidin-4-yl)-N-[2-(dimethylamino)ethyl]propanamide
• IUPAC传统名: 3-(1-{[3-(cyclopentyloxy)phenyl]methyl}piperidin-4-yl)-N-[2-(dimethylamino)ethyl]propanamide
• 别名: 3-{1-[3-(cyclopentyloxy)benzyl]-4-piperidinyl}-N-[2-(dimethylamino)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.058628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7970593
• LogD (pH = 7.4): 0.57764846
• Log P: 3.253332
• 摩尔折射率: 119.7731 cm^3
• 极化性: 46.964603 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 3.95
• LOG S: -3.27
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9