1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 617132
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1nn(cn1)CCC(=O)N1CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CCn1cnnn1)CCc1ccccc1
• InChI: InChI=1S/C18H25N5O2/c24-14-18(10-7-16-5-2-1-3-6-16)9-4-11-22(13-18)17(25)8-12-23-15-19-20-21-23/h1-3,5-6,15,24H,4,7-14H2
• InChIKey: HBUJFFHSTDPCTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: {3-(2-phenylethyl)-1-[3-(1H-tetrazol-1-yl)propanoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.069901
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0436269
• LogD (pH = 7.4): 1.0436273
• Log P: 1.0436273
• 摩尔折射率: 108.0176 cm^3
• 极化性: 36.28594 Å^3
• 极化表面积: 84.14 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: 6
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.83
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 7