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

• ChemBase编号: 711770
• 分子式: C20H25ClN4
• 平均质量: 356.8923
• 单一同位素质量: 356.1767745
• SMILES: N1(c2ncccc2Cl)CC(C2CCN(Cc3cnccc3)CC2)CC1
• Canonical SMILES: Clc1cccnc1N1CCC(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H25ClN4/c21-19-4-2-9-23-20(19)25-12-7-18(15-25)17-5-10-24(11-6-17)14-16-3-1-8-22-13-16/h1-4,8-9,13,17-18H,5-7,10-12,14-15H2
• InChIKey: JKUJKGOIOWWQSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-2-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}pyridine
• IUPAC传统名: 3-chloro-2-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}pyridine
• 别名: 3-chloro-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): 0.28703356
• LogD (pH = 7.4): 2.080192
• Log P: 3.3143818
• 摩尔折射率: 103.5908 cm^3
• 极化性: 39.629673 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: 3.66
• LOG S: -4.25
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4