1-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 526516
• 分子式: C22H34N4OS2
• 平均质量: 434.66156
• 单一同位素质量: 434.21740373
• SMILES: N1(C2CSCCSC2)CCC(N2CCC(C(=O)NCc3cnccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C1CSCCSC1)NCc1cccnc1
• InChI: InChI=1S/C22H34N4OS2/c27-22(24-15-18-2-1-7-23-14-18)19-3-8-25(9-4-19)20-5-10-26(11-6-20)21-16-28-12-13-29-17-21/h1-2,7,14,19-21H,3-6,8-13,15-17H2,(H,24,27)
• InChIKey: APAKCHDSPVMKRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-(1,4-dithiepan-6-yl)-N-(3-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.451838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.2198358
• LogD (pH = 7.4): -1.5968899
• Log P: 1.1672299
• 摩尔折射率: 125.3551 cm^3
• 极化性: 48.934143 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.24
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5