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

• ChemBase编号: 524430
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: n1[nH]c2c(c1CCC(=O)N1CC(CC=C)(CO)CCC1)CCCC2
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H29N3O2/c1-2-10-19(14-23)11-5-12-22(13-19)18(24)9-8-17-15-6-3-4-7-16(15)20-21-17/h2,23H,1,3-14H2,(H,20,21)
• InChIKey: GKESNTPISUAWEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.921877
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9879436
• LogD (pH = 7.4): 1.9881357
• Log P: 1.9881381
• 摩尔折射率: 96.392 cm^3
• 极化性: 36.57262 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.75
• LOG S: -3.97
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6