N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

• ChemBase编号: 536723
• 分子式: C26H38N4O2
• 平均质量: 438.60552
• 单一同位素质量: 438.29947648
• SMILES: n1[nH]c(c2c1CCCC2)CCC(=O)N(CC1CCN(CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)CCc1[nH]nc2c1CCCC2)C
• InChI: InChI=1S/C26H38N4O2/c1-29(26(31)12-11-25-23-5-3-4-6-24(23)27-28-25)19-21-14-17-30(18-15-21)16-13-20-7-9-22(32-2)10-8-20/h7-10,21H,3-6,11-19H2,1-2H3,(H,27,28)
• InChIKey: AYLLUWQPNDSZDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• 别名: N-({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.967259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19851479
• LogD (pH = 7.4): 1.759485
• Log P: 3.43329
• 摩尔折射率: 130.4594 cm^3
• 极化性: 49.754265 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -5.0
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8