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

• ChemBase编号: 446930
• 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)c1ncccc1
• Canonical SMILES: CCN(C(=O)c1ccccn1)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C23H31N3O2/c1-3-26(23(27)22-11-4-5-13-24-22)18-20-9-7-14-25(17-20)15-12-19-8-6-10-21(16-19)28-2/h4-6,8,10-11,13,16,20H,3,7,9,12,14-15,17-18H2,1-2H3
• InChIKey: BEQSXVIECROQAD-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-2-carboxamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)pyridine-2-carboxamide
• 别名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.07186247
• LogD (pH = 7.4): 1.734775
• Log P: 3.1806507
• 摩尔折射率: 113.1506 cm^3
• 极化性: 43.520496 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: 2.78
• LOG S: -4.36
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8