4-methyl-2-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}pyridine

• ChemBase编号: 666125
• 分子式: C21H28N4
• 平均质量: 336.47382
• 单一同位素质量: 336.23139692
• SMILES: N1(c2nccc(c2)C)CC(C2CCN(Cc3cnccc3)CC2)CC1
• Canonical SMILES: Cc1ccnc(c1)N1CCC(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H28N4/c1-17-4-9-23-21(13-17)25-12-7-20(16-25)19-5-10-24(11-6-19)15-18-3-2-8-22-14-18/h2-4,8-9,13-14,19-20H,5-7,10-12,15-16H2,1H3
• InChIKey: CVKDNNHTFJLCJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}pyridine
• IUPAC传统名: 4-methyl-2-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}pyridine
• 别名: 4-methyl-2-{3-[1-(3-pyridinylmethyl)-4-piperidinyl]-1-pyrrolidinyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0397824
• LogD (pH = 7.4): 1.7752204
• Log P: 3.2237587
• 摩尔折射率: 103.8272 cm^3
• 极化性: 39.532433 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.33
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4