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

• ChemBase编号: 765594
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: n1[nH]c2c(c1CCC(=O)N(CC1CCN(Cc3oc(cc3)C)CC1)C)CCCC2
• Canonical SMILES: O=C(N(CC1CCN(CC1)Cc1ccc(o1)C)C)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C23H34N4O2/c1-17-7-8-19(29-17)16-27-13-11-18(12-14-27)15-26(2)23(28)10-9-22-20-5-3-4-6-21(20)24-25-22/h7-8,18H,3-6,9-16H2,1-2H3,(H,24,25)
• InChIKey: YHRLDNGVBPGBLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.484789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.27007413
• LogD (pH = 7.4): 1.489373
• Log P: 2.562108
• 摩尔折射率: 116.7818 cm^3
• 极化性: 44.10039 Å^3
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.82
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 7