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

• ChemBase编号: 401392
• 分子式: C26H29N3O2
• 平均质量: 415.52736
• 单一同位素质量: 415.22597718
• SMILES: n1[nH]c(c2c1CCCC2)CCC(=O)N1CC(C(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccc2c1cccc2)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C26H29N3O2/c30-25(15-14-24-22-11-3-4-13-23(22)27-28-24)29-16-6-9-19(17-29)26(31)21-12-5-8-18-7-1-2-10-20(18)21/h1-2,5,7-8,10,12,19H,3-4,6,9,11,13-17H2,(H,27,28)
• InChIKey: VBUWZJHYVZOHLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(naphthalene-1-carbonyl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-[3-(naphthalene-1-carbonyl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one
• 别名: 1-naphthyl{1-[3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.760105
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0622683
• LogD (pH = 7.4): 4.063143
• Log P: 4.063154
• 摩尔折射率: 122.8547 cm^3
• 极化性: 47.837822 Å^3
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.57
• LOG S: -5.88
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5