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

• ChemBase编号: 386624
• 分子式: C19H33N3OS2
• 平均质量: 383.61482
• 单一同位素质量: 383.20650469
• SMILES: C(=O)(C1CN(C2CCN(C3CSCCSC3)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C1CSCCSC1)NC1CC1
• InChI: InChI=1S/C19H33N3OS2/c23-19(20-16-3-4-16)15-2-1-7-22(12-15)17-5-8-21(9-6-17)18-13-24-10-11-25-14-18/h15-18H,1-14H2,(H,20,23)
• InChIKey: RPOLQAFMVPOQCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.739983
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.1043653
• LogD (pH = 7.4): -1.6415474
• Log P: 1.2819012
• 摩尔折射率: 109.9566 cm^3
• 极化性: 43.194324 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 1.25
• LOG S: -2.9
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4