6-[4-(cyclopropylmethyl)piperazin-1-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 757760
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: N1(c2ncc(C(=O)NCCCc3ncccc3)cc2)CCN(CC2CC2)CC1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCN(CC1)CC1CC1)NCCCc1ccccn1
• InChI: InChI=1S/C22H29N5O/c28-22(24-11-3-5-20-4-1-2-10-23-20)19-8-9-21(25-16-19)27-14-12-26(13-15-27)17-18-6-7-18/h1-2,4,8-10,16,18H,3,5-7,11-15,17H2,(H,24,28)
• InChIKey: JJRXQPXUUHAQIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(cyclopropylmethyl)piperazin-1-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[4-(cyclopropylmethyl)piperazin-1-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-[4-(cyclopropylmethyl)-1-piperazinyl]-N-[3-(2-pyridinyl)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.611187
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.35892102
• LogD (pH = 7.4): 1.46576
• Log P: 2.2740345
• 摩尔折射率: 111.9983 cm^3
• 极化性: 42.422523 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -5.23
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 8