(3R,4R)-4-cyclobutyl-3-methyl-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]piperidin-4-ol

• ChemBase编号: 427085
• 分子式: C14H25N5O
• 平均质量: 279.3812
• 单一同位素质量: 279.20591045
• SMILES: n1nn(cn1)CCCN1C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CCCn2cnnn2)CC[C@@]1(O)C1CCC1
• InChI: InChI=1S/C14H25N5O/c1-12-10-18(7-3-8-19-11-15-16-17-19)9-6-14(12,20)13-4-2-5-13/h11-13,20H,2-10H2,1H3/t12-,14+/m1/s1
• InChIKey: VIUIBUMNUGODDE-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclobutyl-3-methyl-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclobutyl-3-methyl-1-[3-(1,2,3,4-tetrazol-1-yl)propyl]piperidin-4-ol
• 别名: (3R*,4R*)-4-cyclobutyl-3-methyl-1-[3-(1H-tetrazol-1-yl)propyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.281175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9585876
• LogD (pH = 7.4): -1.5515199
• Log P: 0.37761378
• 摩尔折射率: 90.9924 cm^3
• 极化性: 29.95658 Å^3
• 极化表面积: 67.07 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: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -1.22
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5