2,3-dimethoxy-N-({4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 686937
• 分子式: C29H35N3O4
• 平均质量: 489.6059
• 单一同位素质量: 489.26275662
• SMILES: c1(C(=O)N(Cc2ncccc2)Cc2ccc(cc2)OCCN2CCCCC2)c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)C(=O)N(Cc1ccccn1)Cc1ccc(cc1)OCCN1CCCCC1
• InChI: InChI=1S/C29H35N3O4/c1-34-27-11-8-10-26(28(27)35-2)29(33)32(22-24-9-4-5-16-30-24)21-23-12-14-25(15-13-23)36-20-19-31-17-6-3-7-18-31/h4-5,8-16H,3,6-7,17-22H2,1-2H3
• InChIKey: WKVVHKSEHQAYQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethoxy-N-({4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 2,3-dimethoxy-N-({4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)benzamide
• 别名: 2,3-dimethoxy-N-{4-[2-(1-piperidinyl)ethoxy]benzyl}-N-(2-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8401103
• LogD (pH = 7.4): 2.5120373
• Log P: 3.9799807
• 摩尔折射率: 141.0266 cm^3
• 极化性: 54.531002 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.6
• LOG S: -4.71
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 9