1-[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one

• ChemBase编号: 581981
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: n1[nH]c(c2c1CCCC2)CCC(=O)N1CC(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CCc1[nH]nc2c1CCCC2)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H33N3O3/c1-30-19-7-4-6-18(14-19)15-24(17-28)12-5-13-27(16-24)23(29)11-10-22-20-8-2-3-9-21(20)25-26-22/h4,6-7,14,28H,2-3,5,8-13,15-17H2,1H3,(H,25,26)
• InChIKey: IARDSUSTKBWUIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one
• 别名: {3-(3-methoxybenzyl)-1-[3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.00898
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8228042
• LogD (pH = 7.4): 2.823679
• Log P: 2.8236902
• 摩尔折射率: 118.3051 cm^3
• 极化性: 45.240982 Å^3
• 极化表面积: 78.45 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: 2
• Log P: 1.45
• LOG S: -4.57
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6