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

• ChemBase编号: 619651
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: [C@H]1(C(=O)N2CCCC2)CN(C[C@H](C1)COc1cnc(cc1)C)Cc1ccncc1
• Canonical SMILES: O=C(N1CCCC1)[C@@H]1C[C@H](COc2ccc(nc2)C)CN(C1)Cc1ccncc1
• InChI: InChI=1S/C23H30N4O2/c1-18-4-5-22(13-25-18)29-17-20-12-21(23(28)27-10-2-3-11-27)16-26(15-20)14-19-6-8-24-9-7-19/h4-9,13,20-21H,2-3,10-12,14-17H2,1H3/t20-,21+/m0/s1
• InChIKey: LXCPGKDWNFZWKO-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{[(3S,5R)-1-(pyridin-4-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]methoxy}pyridine
• IUPAC传统名: 2-methyl-5-{[(3S,5R)-1-(pyridin-4-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]methoxy}pyridine
• 别名: 2-methyl-5-{[(3S,5R)-1-(4-pyridinylmethyl)-5-(1-pyrrolidinylcarbonyl)-3-piperidinyl]methoxy}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8367884
• LogD (pH = 7.4): 0.06330907
• Log P: 1.1898955
• 摩尔折射率: 112.8243 cm^3
• 极化性: 43.940216 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.39
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6