N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-5-(methoxymethyl)-N-methylfuran-2-carboxamide

• ChemBase编号: 611529
• 分子式: C22H29ClN2O3
• 平均质量: 404.93026
• 单一同位素质量: 404.18667048
• SMILES: c1(C(=O)N(CC2CCN(CCc3ccc(Cl)cc3)CC2)C)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N(CC1CCN(CC1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C22H29ClN2O3/c1-24(22(26)21-8-7-20(28-21)16-27-2)15-18-10-13-25(14-11-18)12-9-17-3-5-19(23)6-4-17/h3-8,18H,9-16H2,1-2H3
• InChIKey: KKOFRZAOXCVHLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-5-(methoxymethyl)-N-methylfuran-2-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-5-(methoxymethyl)-N-methylfuran-2-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)-5-(methoxymethyl)-N-methyl-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.013955549
• LogD (pH = 7.4): 1.590909
• Log P: 3.2318487
• 摩尔折射率: 113.2068 cm^3
• 极化性: 43.16089 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.62
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7