2-methoxy-N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylpyridine-3-carboxamide

• ChemBase编号: 390244
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: C(=O)(c1c(nccc1)OC)N(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1cccnc1OC)C
• InChI: InChI=1S/C23H31N3O3/c1-25(23(27)21-7-4-13-24-22(21)29-3)16-19-6-5-14-26(17-19)15-12-18-8-10-20(28-2)11-9-18/h4,7-11,13,19H,5-6,12,14-17H2,1-3H3
• InChIKey: NRBOLQRBYIKBPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylpyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylpyridine-3-carboxamide
• 别名: 2-methoxy-N-({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3567768
• LogD (pH = 7.4): 1.2059847
• Log P: 2.8747787
• 摩尔折射率: 115.5507 cm^3
• 极化性: 44.19226 Å^3
• 极化表面积: 54.9 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: 0
• Log P: 3.73
• LOG S: -3.59
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6