(1S,3R)-3-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}cyclohexan-1-amine

• ChemBase编号: 535394
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1(c(ncc1)C1CCN(C(=O)[C@H]2C[C@@H](N)CCC2)CC1)Cc1cnccc1
• Canonical SMILES: N[C@H]1CCC[C@H](C1)C(=O)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C21H29N5O/c22-19-5-1-4-18(13-19)21(27)25-10-6-17(7-11-25)20-24-9-12-26(20)15-16-3-2-8-23-14-16/h2-3,8-9,12,14,17-19H,1,4-7,10-11,13,15,22H2/t18-,19+/m1/s1
• InChIKey: QRAQAMADWAMYIH-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}cyclohexan-1-amine
• IUPAC传统名: (1S,3R)-3-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}cyclohexan-1-amine
• 别名: (1S*,3R*)-3-({4-[1-(3-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)cyclohexanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8115504
• LogD (pH = 7.4): -1.6097643
• Log P: 1.0417393
• 摩尔折射率: 105.3326 cm^3
• 极化性: 40.973 Å^3
• 极化表面积: 77.04 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: 1
• Log P: 0.52
• LOG S: -1.02
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 4