2-{4-[(1,4-dithiepan-6-yl)amino]piperidin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 315455
• 分子式: C16H22N4S2
• 平均质量: 334.50268
• 单一同位素质量: 334.12858872
• SMILES: c1(N2CCC(NC3CSCCSC3)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NC1CSCCSC1
• InChI: InChI=1S/C16H22N4S2/c17-10-13-2-1-5-18-16(13)20-6-3-14(4-7-20)19-15-11-21-8-9-22-12-15/h1-2,5,14-15,19H,3-4,6-9,11-12H2
• InChIKey: ZBMOZZKIQJHOKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1,4-dithiepan-6-yl)amino]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-[4-(1,4-dithiepan-6-ylamino)piperidin-1-yl]pyridine-3-carbonitrile
• 别名: 2-[4-(1,4-dithiepan-6-ylamino)piperidin-1-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2916017
• LogD (pH = 7.4): -0.39637798
• Log P: 1.9115387
• 摩尔折射率: 96.8806 cm^3
• 极化性: 37.011017 Å^3
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.56
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 3