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

• ChemBase编号: 724612
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C(=O)(N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC)c1ccncc1
• Canonical SMILES: CCN(C(=O)c1ccncc1)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C23H31N3O2/c1-3-26(23(27)21-9-12-24-13-10-21)18-20-7-5-14-25(17-20)15-11-19-6-4-8-22(16-19)28-2/h4,6,8-10,12-13,16,20H,3,5,7,11,14-15,17-18H2,1-2H3
• InChIKey: ZGCRIZWEZDGDOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.33517027
• LogD (pH = 7.4): 1.3187028
• Log P: 2.7948005
• 摩尔折射率: 113.5226 cm^3
• 极化性: 43.51481 Å^3
• 极化表面积: 45.67 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: 2.56
• LOG S: -3.04
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6