1-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carbonyl}cyclopropane-1-carboxamide

• ChemBase编号: 364417
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: C1(C(=O)N2CC(N(Cc3ccncc3)CC)CCC2)(CC1)C(=O)N
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)C1(CC1)C(=O)N)Cc1ccncc1
• InChI: InChI=1S/C18H26N4O2/c1-2-21(12-14-5-9-20-10-6-14)15-4-3-11-22(13-15)17(24)18(7-8-18)16(19)23/h5-6,9-10,15H,2-4,7-8,11-13H2,1H3,(H2,19,23)
• InChIKey: ICJPDAZNYMBBGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carbonyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carbonyl}cyclopropane-1-carboxamide
• 别名: 1-({3-[ethyl(4-pyridinylmethyl)amino]-1-piperidinyl}carbonyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.999346
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.402275
• LogD (pH = 7.4): -0.6526339
• Log P: 0.485442
• 摩尔折射率: 92.1335 cm^3
• 极化性: 35.857147 Å^3
• 极化表面积: 79.53 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: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: 0.25
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 5