(1s,4s)-4-[4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbonyl]cyclohexan-1-ol

• ChemBase编号: 568276
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C(=O)(N1CCN(Cc2ccncc2)CCC1)[C@@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C18H27N3O2/c22-17-4-2-16(3-5-17)18(23)21-11-1-10-20(12-13-21)14-15-6-8-19-9-7-15/h6-9,16-17,22H,1-5,10-14H2/t16-,17+
• InChIKey: RXXAVHSJRDYDLW-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-[4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbonyl]cyclohexan-1-ol
• IUPAC传统名: (1s,4s)-4-[4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbonyl]cyclohexan-1-ol
• 别名: cis-4-{[4-(4-pyridinylmethyl)-1,4-diazepan-1-yl]carbonyl}cyclohexanol

理论计算性质

JChem

• Acid pKa: 18.15645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4060658
• LogD (pH = 7.4): 0.22030593
• Log P: 0.5577275
• 摩尔折射率: 90.5022 cm^3
• 极化性: 35.262436 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.35
• LOG S: -1.82
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3