N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-6-methylpyridine-3-carboxamide

• ChemBase编号: 701716
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: C(=O)(c1cnc(cc1)C)N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: COc1cccc(c1)CCN1CCCC(C1)CN(C(=O)c1ccc(nc1)C)CC
• InChI: InChI=1S/C24H33N3O2/c1-4-27(24(28)22-11-10-19(2)25-16-22)18-21-8-6-13-26(17-21)14-12-20-7-5-9-23(15-20)29-3/h5,7,9-11,15-16,21H,4,6,8,12-14,17-18H2,1-3H3
• InChIKey: PJUOJWFQVDDEDC-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)-6-methylpyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-6-methylpyridine-3-carboxamide
• 别名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-6-methylnicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.22682567
• LogD (pH = 7.4): 1.4503739
• Log P: 2.9261706
• 摩尔折射率: 118.1141 cm^3
• 极化性: 45.281536 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: 3.06
• LOG S: -3.85
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6