2-[({1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]piperidin-3-yl}oxy)methyl]pyridine

• ChemBase编号: 689721
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(C(=O)C2CCN(Cc3occc3)CC2)CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccn1)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C22H29N3O3/c26-22(18-8-12-24(13-9-18)15-20-7-4-14-27-20)25-11-3-6-21(16-25)28-17-19-5-1-2-10-23-19/h1-2,4-5,7,10,14,18,21H,3,6,8-9,11-13,15-17H2
• InChIKey: KQVDNUARRBHDNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]piperidin-3-yl}oxy)methyl]pyridine
• IUPAC传统名: 2-[({1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]piperidin-3-yl}oxy)methyl]pyridine
• 别名: 2-{[(1-{[1-(2-furylmethyl)-4-piperidinyl]carbonyl}-3-piperidinyl)oxy]methyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.98205847
• LogD (pH = 7.4): 0.7997534
• Log P: 1.695271
• 摩尔折射率: 107.1773 cm^3
• 极化性: 41.794155 Å^3
• 极化表面积: 58.81 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: 1.58
• LOG S: -2.04
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6