N-(2-methoxyethyl)-1-{1-[(3-methoxyphenyl)methyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 778507
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H35N3O3/c1-27-14-10-23-22(26)19-6-4-11-25(17-19)20-8-12-24(13-9-20)16-18-5-3-7-21(15-18)28-2/h3,5,7,15,19-20H,4,6,8-14,16-17H2,1-2H3,(H,23,26)
• InChIKey: RSBOTAUZEOTFHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-{1-[(3-methoxyphenyl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-{1-[(3-methoxyphenyl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: 1'-(3-methoxybenzyl)-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.885092
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4130454
• LogD (pH = 7.4): -1.3988008
• Log P: 1.3825535
• 摩尔折射率: 112.5053 cm^3
• 极化性: 43.962017 Å^3
• 极化表面积: 54.04 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: 1.69
• LOG S: -3.48
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8