1-methyl-4-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}-1,4-diazepane

• ChemBase编号: 598861
• 分子式: C23H37N5O
• 平均质量: 399.57278
• 单一同位素质量: 399.29981083
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H37N5O/c1-25-10-4-12-27(16-15-25)23(29)21-6-3-11-28(19-21)22-7-13-26(14-8-22)18-20-5-2-9-24-17-20/h2,5,9,17,21-22H,3-4,6-8,10-16,18-19H2,1H3
• InChIKey: BERLCMOZZYIYQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}-1,4-diazepane
• IUPAC传统名: 1-methyl-4-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}-1,4-diazepane
• 别名: 3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -6.5129027
• LogD (pH = 7.4): -2.8294156
• Log P: 0.50028324
• 摩尔折射率: 118.6539 cm^3
• 极化性: 46.183357 Å^3
• 极化表面积: 42.92 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: 5
• 质子供体: 0
• Log P: 1.18
• LOG S: -1.82
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 4