4-{[(3R,5R)-3-(pyrrolidin-1-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}pyridine

• ChemBase编号: 620942
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: [C@H]1(C(=O)N2CCCC2)CN(C[C@H](C1)CN1CCCC1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCCC1)[C@H]1CN(Cc2ccncc2)C[C@H](C1)CN1CCCC1
• InChI: InChI=1S/C21H32N4O/c26-21(25-11-3-4-12-25)20-13-19(15-23-9-1-2-10-23)16-24(17-20)14-18-5-7-22-8-6-18/h5-8,19-20H,1-4,9-17H2/t19-,20-/m1/s1
• InChIKey: QJVMGQVOSDXFAE-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3R,5R)-3-(pyrrolidin-1-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}pyridine
• IUPAC传统名: 4-{[(3R,5R)-3-(pyrrolidin-1-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}pyridine
• 别名: 4-{[(3R,5R)-3-(1-pyrrolidinylcarbonyl)-5-(1-pyrrolidinylmethyl)-1-piperidinyl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.213612
• LogD (pH = 7.4): -1.6117535
• Log P: 1.0565902
• 摩尔折射率: 105.3976 cm^3
• 极化性: 40.9704 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 1.17
• LOG S: -0.35
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5