1-(cyclohex-3-ene-1-carbonyl)-4-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase编号: 859811
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: n1n(cc(n1)CN1CCCC1)C1CCN(C(=O)C2CC=CCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)CN1CCCC1)C1CCC=CC1
• InChI: InChI=1S/C19H29N5O/c25-19(16-6-2-1-3-7-16)23-12-8-18(9-13-23)24-15-17(20-21-24)14-22-10-4-5-11-22/h1-2,15-16,18H,3-14H2
• InChIKey: ZLZSQDLLZMBNTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohex-3-ene-1-carbonyl)-4-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC传统名: 1-(cyclohex-3-ene-1-carbonyl)-4-[4-(pyrrolidin-1-ylmethyl)-1,2,3-triazol-1-yl]piperidine
• 别名: 1-(cyclohex-3-en-1-ylcarbonyl)-4-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3183968
• LogD (pH = 7.4): 1.2119681
• Log P: 1.4541771
• 摩尔折射率: 110.921 cm^3
• 极化性: 37.870922 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.14
• LOG S: -3.14
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4